2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile

C15H13F3N2 — CID 115911018

IUPAC2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1CC2CC=CC21
InChIInChI=1S/C15H13F3N2/c16-15(17,18)11-4-5-13(10(6-11)8-19)20-14-7-9-2-1-3-12(9)14/h1,3-6,9,12,14,20H,2,7H2
InChIKeyAEQNIVIZKGPXKP-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.95
Rot. Bonds2

About 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile

2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 115911018) has the molecular formula C15H13F3N2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID115911018
Molecular FormulaC15H13F3N2
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1CC2CC=CC21
InChIInChI=1S/C15H13F3N2/c16-15(17,18)11-4-5-13(10(6-11)8-19)20-14-7-9-2-1-3-12(9)14/h1,3-6,9,12,14,20H,2,7H2
InChIKeyAEQNIVIZKGPXKP-UHFFFAOYSA-N
XLogP3.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999
2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 64750191
2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
CID 112699066
N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 107632980
N-[2-cyano-4-(trifluoromethyl)phenyl]cyclopropanesulfonamide
CID 112556198
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 66212099
2-[2-cyano-4-(trifluoromethyl)anilino]-N-cyclopropylacetamide
CID 43568515

Frequently Asked Questions

What is the IUPAC name of 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile (CID 115911018) is 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NC1CC2CC=CC21.
What is the InChIKey of 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is AEQNIVIZKGPXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2/c16-15(17,18)11-4-5-13(10(6-11)8-19)20-14-7-9-2-1-3-12(9)14/h1,3-6,9,12,14,20H,2,7H2.
What are the key properties of 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile?
2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 278.28 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 2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115911018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).