1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C12H19F3N2 — CID 64755903

IUPAC1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCCC(C)NC1(C#N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-3-9(2)17-11(8-16)6-4-10(5-7-11)12(13,14)15/h9-10,17H,3-7H2,1-2H3
InChIKeyLMCGOEJPAJOZEO-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.39
Rot. Bonds3

About 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64755903) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64755903
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCCC(C)NC1(C#N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-3-9(2)17-11(8-16)6-4-10(5-7-11)12(13,14)15/h9-10,17H,3-7H2,1-2H3
InChIKeyLMCGOEJPAJOZEO-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64755903) is 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is CCC(C)NC1(C#N)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is LMCGOEJPAJOZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-3-9(2)17-11(8-16)6-4-10(5-7-11)12(13,14)15/h9-10,17H,3-7H2,1-2H3.
What are the key properties of 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64755903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).