2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile

C16H16F3N — CID 65003210

IUPAC2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile
SMILESN#CC1(c2cccc(C(F)(F)F)c2)CC2(CCCC2)C1
InChIInChI=1S/C16H16F3N/c17-16(18,19)13-5-3-4-12(8-13)15(11-20)9-14(10-15)6-1-2-7-14/h3-5,8H,1-2,6-7,9-10H2
InChIKeySBXRNOOVOPGIPF-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.82
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile

2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile (PubChem CID 65003210) has the molecular formula C16H16F3N and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile
PubChem CID65003210
Molecular FormulaC16H16F3N
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile
SMILESN#CC1(c2cccc(C(F)(F)F)c2)CC2(CCCC2)C1
InChIInChI=1S/C16H16F3N/c17-16(18,19)13-5-3-4-12(8-13)15(11-20)9-14(10-15)6-1-2-7-14/h3-5,8H,1-2,6-7,9-10H2
InChIKeySBXRNOOVOPGIPF-UHFFFAOYSA-N
XLogP4.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-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

1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile
CID 115384855
2-(3-fluorophenyl)spiro[3.4]octane-2-carbonitrile
CID 65003209
3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
CID 65003754
2-[3-(trifluoromethyl)phenyl]spiro[3.5]nonan-2-amine
CID 65007104
2-phenylspiro[3.3]heptane-2-carbonitrile
CID 65009327
2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile
CID 65007551
1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile
CID 116992950
2-(4-fluorophenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009696
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile (CID 65003210) is 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile is N#CC1(c2cccc(C(F)(F)F)c2)CC2(CCCC2)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile?
The InChIKey is SBXRNOOVOPGIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c17-16(18,19)13-5-3-4-12(8-13)15(11-20)9-14(10-15)6-1-2-7-14/h3-5,8H,1-2,6-7,9-10H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile?
2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile is sourced from PubChem (CID 65003210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).