1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate

C18H23F2O2- — CID 46864047

IUPAC1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)[O-])(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H24F2O2/c1-2-3-4-5-13-8-10-18(11-9-13,17(21)22)14-6-7-15(19)16(20)12-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,22)/p-1
InChIKeyAHQHOYASFHICQH-UHFFFAOYSA-M
MW309.38 g/mol
LogP3.72
Rot. Bonds6

About 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate

1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate (PubChem CID 46864047) has the molecular formula C18H23F2O2- and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
PubChem CID46864047
Molecular FormulaC18H23F2O2-
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)[O-])(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H24F2O2/c1-2-3-4-5-13-8-10-18(11-9-13,17(21)22)14-6-7-15(19)16(20)12-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,22)/p-1
InChIKeyAHQHOYASFHICQH-UHFFFAOYSA-M
XLogP3.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate?
The IUPAC name of 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate (CID 46864047) is 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)[O-])(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate?
The InChIKey is AHQHOYASFHICQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24F2O2/c1-2-3-4-5-13-8-10-18(11-9-13,17(21)22)14-6-7-15(19)16(20)12-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,22)/p-1.
What are the key properties of 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate?
1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 46864047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).