6-(3,4,5-trifluorophenoxy)hexanenitrile

C12H12F3NO — CID 91656735

IUPAC6-(3,4,5-trifluorophenoxy)hexanenitrile
SMILESN#CCCCCCOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO/c13-10-7-9(8-11(14)12(10)15)17-6-4-2-1-3-5-16/h7-8H,1-4,6H2
InChIKeyBRDBJBIMOVZMTL-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.57
Rot. Bonds6

About 6-(3,4,5-trifluorophenoxy)hexanenitrile

6-(3,4,5-trifluorophenoxy)hexanenitrile (PubChem CID 91656735) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 6-(3,4,5-trifluorophenoxy)hexanenitrile.

Molecular Properties

Compound Name6-(3,4,5-trifluorophenoxy)hexanenitrile
PubChem CID91656735
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name6-(3,4,5-trifluorophenoxy)hexanenitrile
SMILESN#CCCCCCOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO/c13-10-7-9(8-11(14)12(10)15)17-6-4-2-1-3-5-16/h7-8H,1-4,6H2
InChIKeyBRDBJBIMOVZMTL-UHFFFAOYSA-N
XLogP3.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
5-(3-chloro-4-fluorophenoxy)pentanenitrile
CID 60673566
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
3-(3,5-difluorophenoxy)propanenitrile
CID 62784661
5-(2,4-difluorophenoxy)pentanenitrile
CID 60772052
(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
CID 123631065
5-(3-amino-5-bromophenoxy)pentanenitrile
CID 103588013
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
trimethyl-[2-(3,4,5-trifluorophenoxy)ethyl]azanium
CID 155656953
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trifluorophenoxy)hexanenitrile?
The IUPAC name of 6-(3,4,5-trifluorophenoxy)hexanenitrile (CID 91656735) is 6-(3,4,5-trifluorophenoxy)hexanenitrile.
What is the SMILES notation for 6-(3,4,5-trifluorophenoxy)hexanenitrile?
The canonical SMILES for 6-(3,4,5-trifluorophenoxy)hexanenitrile is N#CCCCCCOc1cc(F)c(F)c(F)c1.
What is the InChIKey of 6-(3,4,5-trifluorophenoxy)hexanenitrile?
The InChIKey is BRDBJBIMOVZMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-10-7-9(8-11(14)12(10)15)17-6-4-2-1-3-5-16/h7-8H,1-4,6H2.
What are the key properties of 6-(3,4,5-trifluorophenoxy)hexanenitrile?
6-(3,4,5-trifluorophenoxy)hexanenitrile has a molecular weight of 243.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trifluorophenoxy)hexanenitrile is sourced from PubChem (CID 91656735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).