1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile

C13H13F3N2 — CID 176550166

IUPAC1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile
SMILESN#CC1(c2ccc(NC(F)(F)F)cc2)CCCC1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)18-11-5-3-10(4-6-11)12(9-17)7-1-2-8-12/h3-6,18H,1-2,7-8H2
InChIKeyAILVVWAEGHJQPJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.95
Rot. Bonds2

About 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile

1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile (PubChem CID 176550166) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile
PubChem CID176550166
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile
SMILESN#CC1(c2ccc(NC(F)(F)F)cc2)CCCC1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)18-11-5-3-10(4-6-11)12(9-17)7-1-2-8-12/h3-6,18H,1-2,7-8H2
InChIKeyAILVVWAEGHJQPJ-UHFFFAOYSA-N
XLogP3.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile (CID 176550166) is 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile is N#CC1(c2ccc(NC(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile?
The InChIKey is AILVVWAEGHJQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-13(15,16)18-11-5-3-10(4-6-11)12(9-17)7-1-2-8-12/h3-6,18H,1-2,7-8H2.
What are the key properties of 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile?
1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 176550166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).