3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile

C17H19F4NO — CID 139813353

IUPAC3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile
SMILESCCC(OC(F)(F)F)C1CCC(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C17H19F4NO/c1-2-16(23-17(19,20)21)13-6-4-12(5-7-13)14-8-3-11(10-22)9-15(14)18/h3,8-9,12-13,16H,2,4-7H2,1H3
InChIKeyXGRFLABWKFIBEC-UHFFFAOYSA-N
MW329.34 g/mol
LogP5.29
Rot. Bonds4

About 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile

3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile (PubChem CID 139813353) has the molecular formula C17H19F4NO and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile
PubChem CID139813353
Molecular FormulaC17H19F4NO
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile
SMILESCCC(OC(F)(F)F)C1CCC(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C17H19F4NO/c1-2-16(23-17(19,20)21)13-6-4-12(5-7-13)14-8-3-11(10-22)9-15(14)18/h3,8-9,12-13,16H,2,4-7H2,1H3
InChIKeyXGRFLABWKFIBEC-UHFFFAOYSA-N
XLogP5.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
CID 54271944
4-[2-[3-fluoro-4-(4-propylcyclohexyl)phenyl]ethyl]benzonitrile
CID 70412326
4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
CID 70412892
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile
CID 19695371
4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
CID 70380354
4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
CID 67858965
4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride
CID 18789778
4-(5-butan-2-yl-1-methyl-4,5-dihydroimidazol-4-yl)-3-fluorobenzonitrile
CID 142356318
6-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848301
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile (CID 139813353) is 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile is CCC(OC(F)(F)F)C1CCC(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile?
The InChIKey is XGRFLABWKFIBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO/c1-2-16(23-17(19,20)21)13-6-4-12(5-7-13)14-8-3-11(10-22)9-15(14)18/h3,8-9,12-13,16H,2,4-7H2,1H3.
What are the key properties of 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile?
3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile has a molecular weight of 329.34 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 139813353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).