methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate

C12H10F3NO4 — CID 171864961

IUPACmethyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO4/c1-20-11(19)10(18)9(17)7-2-6(5-16)3-8(4-7)12(13,14)15/h2-4,9-10,17-18H,1H3
InChIKeyZFQMCAUMHPKIGG-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.14
Rot. Bonds3

About methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate

methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171864961) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171864961
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Namemethyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO4/c1-20-11(19)10(18)9(17)7-2-6(5-16)3-8(4-7)12(13,14)15/h2-4,9-10,17-18H,1H3
InChIKeyZFQMCAUMHPKIGG-UHFFFAOYSA-N
XLogP1.14
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
CID 66512781
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
CID 67391559
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate (CID 171864961) is methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is ZFQMCAUMHPKIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-20-11(19)10(18)9(17)7-2-6(5-16)3-8(4-7)12(13,14)15/h2-4,9-10,17-18H,1H3.
What are the key properties of methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 289.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).