2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile

C16H21FN2O — CID 65096774

IUPAC2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)NC2CCCCCC2)cc1F
InChIInChI=1S/C16H21FN2O/c1-20-16-9-8-12(10-14(16)17)15(11-18)19-13-6-4-2-3-5-7-13/h8-10,13,15,19H,2-7H2,1H3
InChIKeyATVXHGPBMQSRIP-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.71
Rot. Bonds4

About 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile

2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile (PubChem CID 65096774) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
PubChem CID65096774
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)NC2CCCCCC2)cc1F
InChIInChI=1S/C16H21FN2O/c1-20-16-9-8-12(10-14(16)17)15(11-18)19-13-6-4-2-3-5-7-13/h8-10,13,15,19H,2-7H2,1H3
InChIKeyATVXHGPBMQSRIP-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096727
2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096678
2-(cyclohexylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62132442
2-(cyclopentylamino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62119933
2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63078021
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
CID 65096305
1-cycloheptyl-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 62587575
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile
CID 60998251
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
2-(cyclopentylamino)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 54894505
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-(cyclopropylamino)-2-(4-methoxyphenyl)acetonitrile
CID 43151709

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile (CID 65096774) is 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)NC2CCCCCC2)cc1F.
What is the InChIKey of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile?
The InChIKey is ATVXHGPBMQSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-20-16-9-8-12(10-14(16)17)15(11-18)19-13-6-4-2-3-5-7-13/h8-10,13,15,19H,2-7H2,1H3.
What are the key properties of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile?
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile has a molecular weight of 276.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 65096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).