4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol

C11H16FNO2 — CID 171880803

IUPAC4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
SMILESCc1c(F)cccc1C(O)C(O)CCN
InChIInChI=1S/C11H16FNO2/c1-7-8(3-2-4-9(7)12)11(15)10(14)5-6-13/h2-4,10-11,14-15H,5-6,13H2,1H3
InChIKeyPRPUZPHFDWKTAW-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.88
Rot. Bonds4

About 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol

4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol (PubChem CID 171880803) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
PubChem CID171880803
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
SMILESCc1c(F)cccc1C(O)C(O)CCN
InChIInChI=1S/C11H16FNO2/c1-7-8(3-2-4-9(7)12)11(15)10(14)5-6-13/h2-4,10-11,14-15H,5-6,13H2,1H3
InChIKeyPRPUZPHFDWKTAW-UHFFFAOYSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
CID 171881103
4-amino-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171880830
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
1-(2,3-difluorophenyl)pentane-1,2-diol
CID 103454950
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid
CID 166721573

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol (CID 171880803) is 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol is Cc1c(F)cccc1C(O)C(O)CCN.
What is the InChIKey of 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol?
The InChIKey is PRPUZPHFDWKTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-7-8(3-2-4-9(7)12)11(15)10(14)5-6-13/h2-4,10-11,14-15H,5-6,13H2,1H3.
What are the key properties of 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol?
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol has a molecular weight of 213.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 171880803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).