[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate

C20H23FN2O3 — CID 121404115

IUPAC[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OC2CCC(c3ccc(OCF)cc3)CC2)c1
InChIInChI=1S/C20H23FN2O3/c21-12-25-18-5-1-13(2-6-18)14-3-7-19(8-4-14)26-20(24)15-9-16(22)11-17(23)10-15/h1-2,5-6,9-11,14,19H,3-4,7-8,12,22-23H2
InChIKeyYFBPAGCHHVZXQL-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.04
Rot. Bonds5

About [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate

[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate (PubChem CID 121404115) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
PubChem CID121404115
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OC2CCC(c3ccc(OCF)cc3)CC2)c1
InChIInChI=1S/C20H23FN2O3/c21-12-25-18-5-1-13(2-6-18)14-3-7-19(8-4-14)26-20(24)15-9-16(22)11-17(23)10-15/h1-2,5-6,9-11,14,19H,3-4,7-8,12,22-23H2
InChIKeyYFBPAGCHHVZXQL-UHFFFAOYSA-N
XLogP4.04
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
[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
[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
CID 160862839
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
[4-(2,3-difluoro-4-methylphenyl)cyclohexyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]benzoate
CID 58453622
[4-(4-aminophenyl)cyclohexyl] butanoate
CID 175259325
[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
CID 173330164
cyclopentyl 4-amino-2,6-difluorobenzoate
CID 113348066
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate
CID 15228351

Frequently Asked Questions

What is the IUPAC name of [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
The IUPAC name of [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate (CID 121404115) is [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(OCF)cc3)CC2)c1.
What is the InChIKey of [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
The InChIKey is YFBPAGCHHVZXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c21-12-25-18-5-1-13(2-6-18)14-3-7-19(8-4-14)26-20(24)15-9-16(22)11-17(23)10-15/h1-2,5-6,9-11,14,19H,3-4,7-8,12,22-23H2.
What are the key properties of [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate?
[4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate has a molecular weight of 358.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(fluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate is sourced from PubChem (CID 121404115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).