(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate

C42H63F5O4 — CID 159773251

IUPAC(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
SMILESCC1CCC(CC2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(CC2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27F3O2.C21H28F2O2.4H2/c1-13-2-4-14(5-3-13)10-15-6-8-16(9-7-15)21(25)26-17-11-18(22)20(24)19(23)12-17;1-14-2-4-15(5-3-14)12-16-6-8-17(9-7-16)21(24)25-18-10-11-19(22)20(23)13-18;;;;/h11-16H,2-10H2,1H3;10-11,13-17H,2-9,12H2,1H3;4*1H
InChIKeyNGJWTRGODVLZFN-UHFFFAOYSA-N
MW726.95 g/mol
LogP12.91
Rot. Bonds8

About (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate

(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate (PubChem CID 159773251) has the molecular formula C42H63F5O4 and a molecular weight of 726.95 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
PubChem CID159773251
Molecular FormulaC42H63F5O4
Molecular Weight726.95 g/mol
Exact Mass726.46
IUPAC Name(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
SMILESCC1CCC(CC2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(CC2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27F3O2.C21H28F2O2.4H2/c1-13-2-4-14(5-3-13)10-15-6-8-16(9-7-15)21(25)26-17-11-18(22)20(24)19(23)12-17;1-14-2-4-15(5-3-14)12-16-6-8-17(9-7-16)21(24)25-18-10-11-19(22)20(23)13-18;;;;/h11-16H,2-10H2,1H3;10-11,13-17H,2-9,12H2,1H3;4*1H
InChIKeyNGJWTRGODVLZFN-UHFFFAOYSA-N
XLogP12.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
methane;molecular hydrogen;4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde;(3,4,5-trifluorophenyl) 4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159278842
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 91260058
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 162547970
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate (CID 159773251) is (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate is CC1CCC(CC2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(CC2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate?
The InChIKey is NGJWTRGODVLZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O2.C21H28F2O2.4H2/c1-13-2-4-14(5-3-13)10-15-6-8-16(9-7-15)21(25)26-17-11-18(22)20(24)19(23)12-17;1-14-2-4-15(5-3-14)12-16-6-8-17(9-7-16)21(24)25-18-10-11-19(22)20(23)13-18;;;;/h11-16H,2-10H2,1H3;10-11,13-17H,2-9,12H2,1H3;4*1H.
What are the key properties of (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate?
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate has a molecular weight of 726.95 g/mol, XLogP of 12.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159773251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).