6-[3-(trifluoromethyl)phenyl]hexanenitrile

C13H14F3N — CID 54276066

IUPAC6-[3-(trifluoromethyl)phenyl]hexanenitrile
SMILESN#CCCCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N/c14-13(15,16)12-8-5-7-11(10-12)6-3-1-2-4-9-17/h5,7-8,10H,1-4,6H2
InChIKeyRNMZKQHHULJCHB-UHFFFAOYSA-N
MW241.26 g/mol
LogP4.33
Rot. Bonds5

About 6-[3-(trifluoromethyl)phenyl]hexanenitrile

6-[3-(trifluoromethyl)phenyl]hexanenitrile (PubChem CID 54276066) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]hexanenitrile.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]hexanenitrile
PubChem CID54276066
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name6-[3-(trifluoromethyl)phenyl]hexanenitrile
SMILESN#CCCCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N/c14-13(15,16)12-8-5-7-11(10-12)6-3-1-2-4-9-17/h5,7-8,10H,1-4,6H2
InChIKeyRNMZKQHHULJCHB-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
diethyl-[6-[3-(trifluoromethyl)phenyl]hexyl]silane
CID 162621887
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
1-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)phenyl]pentoxy]benzene
CID 141200659
diethyl-methoxy-[5-[3-(trifluoromethyl)phenyl]pentyl]silane
CID 90172777
CID 90171829
CID 90171829
CID 90174356
CID 90174356
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
tripropoxy-[6-[3-(trifluoromethyl)phenyl]hexyl]silane
CID 90174032

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]hexanenitrile?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]hexanenitrile (CID 54276066) is 6-[3-(trifluoromethyl)phenyl]hexanenitrile.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]hexanenitrile?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]hexanenitrile is N#CCCCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]hexanenitrile?
The InChIKey is RNMZKQHHULJCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c14-13(15,16)12-8-5-7-11(10-12)6-3-1-2-4-9-17/h5,7-8,10H,1-4,6H2.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]hexanenitrile?
6-[3-(trifluoromethyl)phenyl]hexanenitrile has a molecular weight of 241.26 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]hexanenitrile is sourced from PubChem (CID 54276066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).