4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide

C12H13FN2O3 — CID 171899586

IUPAC4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
SMILESN#CCc1ccc(F)c(C(O)C(O)CC(N)=O)c1
InChIInChI=1S/C12H13FN2O3/c13-9-2-1-7(3-4-14)5-8(9)12(18)10(16)6-11(15)17/h1-2,5,10,12,16,18H,3,6H2,(H2,15,17)
InChIKeyONSWGWMTZQDJSO-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.16
Rot. Bonds5

About 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide

4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide (PubChem CID 171899586) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
PubChem CID171899586
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
SMILESN#CCc1ccc(F)c(C(O)C(O)CC(N)=O)c1
InChIInChI=1S/C12H13FN2O3/c13-9-2-1-7(3-4-14)5-8(9)12(18)10(16)6-11(15)17/h1-2,5,10,12,16,18H,3,6H2,(H2,15,17)
InChIKeyONSWGWMTZQDJSO-UHFFFAOYSA-N
XLogP0.16
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210
2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
CID 170820289
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822347
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
4-(5-fluoro-2-hydroxyphenyl)-3,4-dihydroxybutanamide
CID 171898776
4-(5-cyano-2-hydroxyphenyl)-3,4-dihydroxybutanamide
CID 171899303
4-(5-chloro-2-methylphenyl)-3,4-dihydroxybutanamide
CID 171898698
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanamide
CID 171900253
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide
CID 171899877

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide?
The IUPAC name of 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide (CID 171899586) is 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide?
The canonical SMILES for 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide is N#CCc1ccc(F)c(C(O)C(O)CC(N)=O)c1.
What is the InChIKey of 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide?
The InChIKey is ONSWGWMTZQDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-9-2-1-7(3-4-14)5-8(9)12(18)10(16)6-11(15)17/h1-2,5,10,12,16,18H,3,6H2,(H2,15,17).
What are the key properties of 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide?
4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide has a molecular weight of 252.24 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 171899586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).