4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile

C11H9F4NO3 — CID 171901845

IUPAC4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C11H9F4NO3/c12-8-5-6(19-11(13,14)15)1-2-7(8)10(18)9(17)3-4-16/h1-2,5,9-10,17-18H,3H2
InChIKeySKTOTCZPIRXZQQ-UHFFFAOYSA-N
MW279.19 g/mol
LogP2.03
Rot. Bonds4

About 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile

4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901845) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901845
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C11H9F4NO3/c12-8-5-6(19-11(13,14)15)1-2-7(8)10(18)9(17)3-4-16/h1-2,5,9-10,17-18H,3H2
InChIKeySKTOTCZPIRXZQQ-UHFFFAOYSA-N
XLogP2.03
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2,3-triol
CID 170818716
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
1-(2-fluoro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817736
1-(4-ethoxy-2-fluorophenyl)propane-1,2,3-triol
CID 170818159
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile (CID 171901845) is 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is SKTOTCZPIRXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO3/c12-8-5-6(19-11(13,14)15)1-2-7(8)10(18)9(17)3-4-16/h1-2,5,9-10,17-18H,3H2.
What are the key properties of 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile?
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 279.19 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).