2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile

C12H19F3N2 — CID 114130593

IUPAC2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile
SMILESCC(CC(F)(F)F)NC1CCCCCC1C#N
InChIInChI=1S/C12H19F3N2/c1-9(7-12(13,14)15)17-11-6-4-2-3-5-10(11)8-16/h9-11,17H,2-7H2,1H3
InChIKeyUMVFUIQZNPXJJX-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.39
Rot. Bonds3

About 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile

2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile (PubChem CID 114130593) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile
PubChem CID114130593
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile
SMILESCC(CC(F)(F)F)NC1CCCCCC1C#N
InChIInChI=1S/C12H19F3N2/c1-9(7-12(13,14)15)17-11-6-4-2-3-5-10(11)8-16/h9-11,17H,2-7H2,1H3
InChIKeyUMVFUIQZNPXJJX-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 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-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

Related Compounds

2-(4,4-Dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile
CID 121275176
2-[1-Methyl-4-(2,2,2-trifluoroethylamino)cyclohexyl]acetonitrile
CID 132100552
2-[1-Methyl-4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
CID 132101070
2-[1-Propan-2-yl-4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
CID 132101095
2-[4-(3,3,3-Trifluoropropylamino)cyclohexyl]acetonitrile
CID 132101531
4-methyl-N-(trifluoromethyl)cycloheptan-1-amine
CID 134343193
2-[1-Propan-2-yl-4-(2,2,2-trifluoroethylamino)cyclohexyl]acetonitrile
CID 137536352
N-[[4-(aminomethyl)cycloheptyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 141921167
2-[4-[(3,3-Difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane
CID 145394690
Ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
CID 145395024
Propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
CID 145395221
2-[1-Ethyl-4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
CID 156487358

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile (CID 114130593) is 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile is CC(CC(F)(F)F)NC1CCCCCC1C#N.
What is the InChIKey of 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile?
The InChIKey is UMVFUIQZNPXJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-9(7-12(13,14)15)17-11-6-4-2-3-5-10(11)8-16/h9-11,17H,2-7H2,1H3.
What are the key properties of 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile?
2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-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 2-(4,4,4-trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 114130593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).