2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile

C12H11F3N2 — CID 62810465

IUPAC2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2/c13-9-4-8(5-10(14)12(9)15)17-11-3-1-2-7(11)6-16/h4-5,7,11,17H,1-3H2
InChIKeyQIPOGSMZKSBZEQ-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.21
Rot. Bonds2

About 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile

2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile (PubChem CID 62810465) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile
PubChem CID62810465
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2/c13-9-4-8(5-10(14)12(9)15)17-11-3-1-2-7(11)6-16/h4-5,7,11,17H,1-3H2
InChIKeyQIPOGSMZKSBZEQ-UHFFFAOYSA-N
XLogP3.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile (CID 62810465) is 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile is N#CC1CCCC1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile?
The InChIKey is QIPOGSMZKSBZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c13-9-4-8(5-10(14)12(9)15)17-11-3-1-2-7(11)6-16/h4-5,7,11,17H,1-3H2.
What are the key properties of 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile?
2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile has a molecular weight of 240.23 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 62810465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).