4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile

C12H14F2N2O2 — CID 171890638

IUPAC4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
SMILESCNCCC(O)C(O)c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C12H14F2N2O2/c1-16-3-2-11(17)12(18)7-4-9(13)8(6-15)10(14)5-7/h4-5,11-12,16-18H,2-3H2,1H3
InChIKeyKUHMYIRCMMQPCV-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.84
Rot. Bonds5

About 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile

4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile (PubChem CID 171890638) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
PubChem CID171890638
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
SMILESCNCCC(O)C(O)c1cc(F)c(C#N)c(F)c1
InChIInChI=1S/C12H14F2N2O2/c1-16-3-2-11(17)12(18)7-4-9(13)8(6-15)10(14)5-7/h4-5,11-12,16-18H,2-3H2,1H3
InChIKeyKUHMYIRCMMQPCV-UHFFFAOYSA-N
XLogP0.84
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile (CID 171890638) is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile is CNCCC(O)C(O)c1cc(F)c(C#N)c(F)c1.
What is the InChIKey of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile?
The InChIKey is KUHMYIRCMMQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-16-3-2-11(17)12(18)7-4-9(13)8(6-15)10(14)5-7/h4-5,11-12,16-18H,2-3H2,1H3.
What are the key properties of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile?
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile has a molecular weight of 256.25 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 171890638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).