2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C12H17F3N2 — CID 103277237

IUPAC2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)NCC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2/c1-8-3-9(2)5-10(4-8)11(6-16)17-7-12(13,14)15/h3,8,10-11,17H,4-5,7H2,1-2H3
InChIKeyNEVABLSCKJKHJS-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.02
Rot. Bonds3

About 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 103277237) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID103277237
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESCC1=CC(C)CC(C(C#N)NCC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2/c1-8-3-9(2)5-10(4-8)11(6-16)17-7-12(13,14)15/h3,8,10-11,17H,4-5,7H2,1-2H3
InChIKeyNEVABLSCKJKHJS-UHFFFAOYSA-N
XLogP3.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.02
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

(4S)-4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile
CID 118190266
4-Amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile
CID 118656925
4-(Propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile
CID 134188267
2-(Cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile
CID 142463418
6-Amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile
CID 146648041
N-[[(1S,6S)-6-methyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]methyl]ethanamine
CID 163500206
3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile
CID 163582066
(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
CID 163927656
3-[2-[4-(Trifluoromethyl)pyrrolidin-3-yl]ethyl]cyclohex-3-ene-1-carbonitrile
CID 164078104
5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile
CID 167281600
N,4-dimethyl-3-(trifluoromethyl)cyclohept-4-en-1-amine
CID 169901780
2-(difluoromethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496591

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 103277237) is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is CC1=CC(C)CC(C(C#N)NCC(F)(F)F)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is NEVABLSCKJKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-8-3-9(2)5-10(4-8)11(6-16)17-7-12(13,14)15/h3,8,10-11,17H,4-5,7H2,1-2H3.
What are the key properties of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 246.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 103277237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).