2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

C16H17F3N2 — CID 63509946

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCC1=CCCCC1
InChIInChI=1S/C16H17F3N2/c17-16(18,19)14-6-7-15(13(10-14)11-20)21-9-8-12-4-2-1-3-5-12/h4,6-7,10,21H,1-3,5,8-9H2
InChIKeyMRAQJVAIGPMSJO-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.88
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 63509946) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID63509946
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCC1=CCCCC1
InChIInChI=1S/C16H17F3N2/c17-16(18,19)14-6-7-15(13(10-14)11-20)21-9-8-12-4-2-1-3-5-12/h4,6-7,10,21H,1-3,5,8-9H2
InChIKeyMRAQJVAIGPMSJO-UHFFFAOYSA-N
XLogP4.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.88
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

5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 63510110
5-bromo-2-[2-(cyclopenten-1-yl)ethylamino]benzonitrile
CID 106173601
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
N-[2-(cyclohexen-1-yl)ethyl]-7-(trifluoromethyl)quinolin-4-amine
CID 70113412
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 84617985
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline
CID 106177582
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63330031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 63509946) is 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCCC1=CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is MRAQJVAIGPMSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c17-16(18,19)14-6-7-15(13(10-14)11-20)21-9-8-12-4-2-1-3-5-12/h4,6-7,10,21H,1-3,5,8-9H2.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 294.32 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63509946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).