2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile

C15H17F3N2 — CID 63078021

IUPAC2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NC1CCCCCC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N2/c16-12-7-10(8-13(17)15(12)18)14(9-19)20-11-5-3-1-2-4-6-11/h7-8,11,14,20H,1-6H2
InChIKeyOACXKEQUEYDCEP-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.98
Rot. Bonds3

About 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile

2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 63078021) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID63078021
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NC1CCCCCC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N2/c16-12-7-10(8-13(17)15(12)18)14(9-19)20-11-5-3-1-2-4-6-11/h7-8,11,14,20H,1-6H2
InChIKeyOACXKEQUEYDCEP-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096727
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096774
2-(cyclopentylamino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62119933
2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096678
2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile
CID 114058035
2-(cyclohexylamino)-2-(2,4-difluorophenyl)acetonitrile
CID 54893948
2-(cyclohexylamino)-2-(2-fluorophenyl)acetonitrile
CID 54894619
2-(cyclohexylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 54894335
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-(4-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetonitrile
CID 54894227
2-(cyclopentylamino)-2-(2-fluoro-5-methylphenyl)acetonitrile
CID 114054084
2-(cyclohexylamino)-2-(3-cyclopropylphenyl)acetonitrile
CID 79984503

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (CID 63078021) is 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is N#CC(NC1CCCCCC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is OACXKEQUEYDCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2/c16-12-7-10(8-13(17)15(12)18)14(9-19)20-11-5-3-1-2-4-6-11/h7-8,11,14,20H,1-6H2.
What are the key properties of 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 282.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 63078021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).