3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile

C16H18F3N — CID 65378094

IUPAC3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F3N/c1-12-4-3-7-15(9-12,11-20)10-13-5-2-6-14(8-13)16(17,18)19/h2,5-6,8,12H,3-4,7,9-10H2,1H3
InChIKeyJOJUUQUUUHRABL-UHFFFAOYSA-N
MW281.32 g/mol
LogP4.97
Rot. Bonds2

About 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile

3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile (PubChem CID 65378094) has the molecular formula C16H18F3N and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile
PubChem CID65378094
Molecular FormulaC16H18F3N
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F3N/c1-12-4-3-7-15(9-12,11-20)10-13-5-2-6-14(8-13)16(17,18)19/h2,5-6,8,12H,3-4,7,9-10H2,1H3
InChIKeyJOJUUQUUUHRABL-UHFFFAOYSA-N
XLogP4.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile (CID 65378094) is 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile is CC1CCCC(C#N)(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile?
The InChIKey is JOJUUQUUUHRABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N/c1-12-4-3-7-15(9-12,11-20)10-13-5-2-6-14(8-13)16(17,18)19/h2,5-6,8,12H,3-4,7,9-10H2,1H3.
What are the key properties of 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile?
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65378094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).