2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile

C12H12ClFN2 — CID 83107962

IUPAC2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2/c13-10-6-9(4-5-11(10)14)16-12-3-1-2-8(12)7-15/h4-6,8,12,16H,1-3H2
InChIKeyXUYLMTZWGPFVRY-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.58
Rot. Bonds2

About 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile

2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile (PubChem CID 83107962) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile
PubChem CID83107962
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2/c13-10-6-9(4-5-11(10)14)16-12-3-1-2-8(12)7-15/h4-6,8,12,16H,1-3H2
InChIKeyXUYLMTZWGPFVRY-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile (CID 83107962) is 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile is N#CC1CCCC1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile?
The InChIKey is XUYLMTZWGPFVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c13-10-6-9(4-5-11(10)14)16-12-3-1-2-8(12)7-15/h4-6,8,12,16H,1-3H2.
What are the key properties of 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile?
2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile has a molecular weight of 238.69 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 83107962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).