1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid

C17H19F2NO2 — CID 57255479

IUPAC1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C17H19F2NO2/c1-2-3-11-4-6-17(7-5-11,16(21)22)12-8-14(18)13(10-20)15(19)9-12/h8-9,11H,2-7H2,1H3,(H,21,22)
InChIKeyARQUTDIRMCDRJW-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid

1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid (PubChem CID 57255479) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
PubChem CID57255479
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C17H19F2NO2/c1-2-3-11-4-6-17(7-5-11,16(21)22)12-8-14(18)13(10-20)15(19)9-12/h8-9,11H,2-7H2,1H3,(H,21,22)
InChIKeyARQUTDIRMCDRJW-UHFFFAOYSA-N
XLogP4.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 150832531
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CID 118251
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CID 4626385
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CID 17832832
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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid (CID 57255479) is 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)(c2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is ARQUTDIRMCDRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-2-3-11-4-6-17(7-5-11,16(21)22)12-8-14(18)13(10-20)15(19)9-12/h8-9,11H,2-7H2,1H3,(H,21,22).
What are the key properties of 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid?
1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57255479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).