2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile

C13H13F3N2 — CID 114058035

IUPAC2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NC1CCCC1)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3N2/c14-10-6-12(16)11(15)5-9(10)13(7-17)18-8-3-1-2-4-8/h5-6,8,13,18H,1-4H2
InChIKeyZJPIZULIOSWAPA-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.20
Rot. Bonds3

About 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile

2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile (PubChem CID 114058035) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile
PubChem CID114058035
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NC1CCCC1)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3N2/c14-10-6-12(16)11(15)5-9(10)13(7-17)18-8-3-1-2-4-8/h5-6,8,13,18H,1-4H2
InChIKeyZJPIZULIOSWAPA-UHFFFAOYSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile (CID 114058035) is 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile is N#CC(NC1CCCC1)c1cc(F)c(F)cc1F.
What is the InChIKey of 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile?
The InChIKey is ZJPIZULIOSWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-10-6-12(16)11(15)5-9(10)13(7-17)18-8-3-1-2-4-8/h5-6,8,13,18H,1-4H2.
What are the key properties of 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile?
2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-2-(2,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 114058035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).