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

C16H18F3N — CID 65389527

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cccc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C16H18F3N/c17-16(18,19)14-7-5-6-13(10-14)11-15(12-20)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChIKeyKHLHIQUNFIDOFD-UHFFFAOYSA-N
MW281.32 g/mol
LogP5.11
Rot. Bonds2

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

1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile (PubChem CID 65389527) has the molecular formula C16H18F3N and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
PubChem CID65389527
Molecular FormulaC16H18F3N
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cccc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C16H18F3N/c17-16(18,19)14-7-5-6-13(10-14)11-15(12-20)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChIKeyKHLHIQUNFIDOFD-UHFFFAOYSA-N
XLogP5.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile
CID 65378094
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)benzene
CID 66034453
1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 23027904
2,2-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 79834786
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 107898503
2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058938
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentyl]methyl]cyclopropanamine
CID 62723191
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile (CID 65389527) is 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2cccc(C(F)(F)F)c2)CCCCCC1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile?
The InChIKey is KHLHIQUNFIDOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N/c17-16(18,19)14-7-5-6-13(10-14)11-15(12-20)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile?
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65389527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).