[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate

C100H117F3N10O11 — CID 160990855

IUPAC[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
SMILESCC1CCC(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)CC1.CC1CCC(c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)CC1.Cc1ccc(-c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1.Cc1ccc(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)cc1.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H21F3N2O3.C20H30N2O2.2C20H24N2O2.C20H18N2O2/c21-20(22,23)28-18-7-3-13(4-8-18)12-1-5-17(6-2-12)27-19(26)14-9-15(24)11-16(25)10-14;4*1-13-2-4-14(5-3-13)15-6-8-19(9-7-15)24-20(23)16-10-17(21)12-18(22)11-16/h3-4,7-12,17H,1-2,5-6,24-25H2;10-15,19H,2-9,21-22H2,1H3;6-14H,2-5,21-22H2,1H3;2-5,10-12,15,19H,6-9,21-22H2,1H3;2-12H,21-22H2,1H3
InChIKeyTUPGYWOTDSAHPL-UHFFFAOYSA-N
MW1692.09 g/mol
LogP21.48
Rot. Bonds16

About [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate

[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate (PubChem CID 160990855) has the molecular formula C100H117F3N10O11 and a molecular weight of 1692.09 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
PubChem CID160990855
Molecular FormulaC100H117F3N10O11
Molecular Weight1692.09 g/mol
Exact Mass1690.89
IUPAC Name[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
SMILESCC1CCC(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)CC1.CC1CCC(c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)CC1.Cc1ccc(-c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1.Cc1ccc(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)cc1.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H21F3N2O3.C20H30N2O2.2C20H24N2O2.C20H18N2O2/c21-20(22,23)28-18-7-3-13(4-8-18)12-1-5-17(6-2-12)27-19(26)14-9-15(24)11-16(25)10-14;4*1-13-2-4-14(5-3-13)15-6-8-19(9-7-15)24-20(23)16-10-17(21)12-18(22)11-16/h3-4,7-12,17H,1-2,5-6,24-25H2;10-15,19H,2-9,21-22H2,1H3;6-14H,2-5,21-22H2,1H3;2-5,10-12,15,19H,6-9,21-22H2,1H3;2-12H,21-22H2,1H3
InChIKeyTUPGYWOTDSAHPL-UHFFFAOYSA-N
XLogP21.48
TPSA400.93 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001692.09
LogP ≤ 521.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate with MolForge

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Related Compounds

(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 121404115
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 2-(3,5-diaminophenyl)acetate;4-[[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]benzene-1,3-diamine;[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] 2-(3,5-diaminophenyl)acetate;bis(4-[[4-(4-methylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine);5-[[4-(4-methylcyclohexyl)phenoxy]methyl]benzene-1,3-diamine;5-[[4-(4-methylphenyl)phenoxy]methyl]benzene-1,3-diamine
CID 160537526
[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
CID 160862839
5-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]benzene-1,3-diamine
CID 58479203
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
bis(1,4-bis(4-methylphenyl)benzene);2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]-1-(4-methylphenyl)benzene;2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-methyl-1-[4-(4-methylphenyl)phenyl]benzene;bis((4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate);[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;bis(1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene);1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162206259
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]benzene
CID 15002107

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
The IUPAC name of [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate (CID 160990855) is [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate is CC1CCC(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)CC1.CC1CCC(c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)CC1.Cc1ccc(-c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1.Cc1ccc(C2CCC(OC(=O)c3cc(N)cc(N)c3)CC2)cc1.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
The InChIKey is TUPGYWOTDSAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C20H30N2O2.2C20H24N2O2.C20H18N2O2/c21-20(22,23)28-18-7-3-13(4-8-18)12-1-5-17(6-2-12)27-19(26)14-9-15(24)11-16(25)10-14;4*1-13-2-4-14(5-3-13)15-6-8-19(9-7-15)24-20(23)16-10-17(21)12-18(22)11-16/h3-4,7-12,17H,1-2,5-6,24-25H2;10-15,19H,2-9,21-22H2,1H3;6-14H,2-5,21-22H2,1H3;2-5,10-12,15,19H,6-9,21-22H2,1H3;2-12H,21-22H2,1H3.
What are the key properties of [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
[4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate has a molecular weight of 1692.09 g/mol, XLogP of 21.48, 16 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylcyclohexyl)phenyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)cyclohexyl] 3,5-diaminobenzoate;[4-(4-methylphenyl)phenyl] 3,5-diaminobenzoate;[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate is sourced from PubChem (CID 160990855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).