2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C12H19F3N2 — CID 103367326

IUPAC2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC1CCCC(NCC(C#N)C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2/c1-2-9-4-3-5-11(6-9)17-8-10(7-16)12(13,14)15/h9-11,17H,2-6,8H2,1H3
InChIKeyOZDQAVATJRFLIJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.25
Rot. Bonds4

About 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367326) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367326
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC1CCCC(NCC(C#N)C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2/c1-2-9-4-3-5-11(6-9)17-8-10(7-16)12(13,14)15/h9-11,17H,2-6,8H2,1H3
InChIKeyOZDQAVATJRFLIJ-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-difluoroethyl)-3-ethylcyclohexan-1-amine
CID 64742405
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)amino]methyl]propanenitrile
CID 103366950
3,3,3-trifluoro-2-[(thian-4-ylamino)methyl]propanenitrile
CID 103367586
3-ethyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 79039078
3-[(4-ethylcycloheptyl)amino]-2-methylpropanenitrile
CID 65083422
2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367549
4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile
CID 64741066
3,3,3-trifluoro-2-[[(2-methoxycyclopentyl)amino]methyl]propanenitrile
CID 103367209
cis-(1R,3S)-3-ethyl-N-methylcyclohexan-1-amine
CID 129149436
N-(2-cyclobutylethyl)-3-ethylcyclopentan-1-amine
CID 115690186
3-ethyl-N-(3-methyl-2-phenylbutyl)cyclohexan-1-amine
CID 107876207
N'-butan-2-yl-N-(3-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 103698983

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367326) is 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCC1CCCC(NCC(C#N)C(F)(F)F)C1.
What is the InChIKey of 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is OZDQAVATJRFLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-2-9-4-3-5-11(6-9)17-8-10(7-16)12(13,14)15/h9-11,17H,2-6,8H2,1H3.
What are the key properties of 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 248.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethylcyclohexyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).