2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid

C16H19NO2 — CID 154100557

IUPAC2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid
SMILESN#CCc1ccc(C2(CC(=O)O)CCCCC2)cc1
InChIInChI=1S/C16H19NO2/c17-11-8-13-4-6-14(7-5-13)16(12-15(18)19)9-2-1-3-10-16/h4-7H,1-3,8-10,12H2,(H,18,19)
InChIKeyLZVKRXMGDWFYDA-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.43
Rot. Bonds4

About 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid

2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 154100557) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid
PubChem CID154100557
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid
SMILESN#CCc1ccc(C2(CC(=O)O)CCCCC2)cc1
InChIInChI=1S/C16H19NO2/c17-11-8-13-4-6-14(7-5-13)16(12-15(18)19)9-2-1-3-10-16/h4-7H,1-3,8-10,12H2,(H,18,19)
InChIKeyLZVKRXMGDWFYDA-UHFFFAOYSA-N
XLogP3.43
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-aminophenyl)cyclopentyl]acetic acid
CID 21077926
2-[1-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 2811971
2-[1-(4-aminophenyl)cyclobutyl]acetic acid
CID 21077925
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[1-[4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 84787396
2-[1-[4-(3-fluoropropyl)phenyl]cyclopropyl]acetic acid
CID 117344925
2-oxo-3-(1-phenylcyclohexyl)propanoic acid
CID 18551192
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetic acid
CID 117466059
2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171960541
3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid (CID 154100557) is 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid is N#CCc1ccc(C2(CC(=O)O)CCCCC2)cc1.
What is the InChIKey of 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is LZVKRXMGDWFYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c17-11-8-13-4-6-14(7-5-13)16(12-15(18)19)9-2-1-3-10-16/h4-7H,1-3,8-10,12H2,(H,18,19).
What are the key properties of 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid?
2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 154100557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).