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

C10H13ClFNO2 — CID 171862059

IUPAC1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
SMILESCc1c(N)ccc(C(O)C(O)CCl)c1F
InChIInChI=1S/C10H13ClFNO2/c1-5-7(13)3-2-6(9(5)12)10(15)8(14)4-11/h2-3,8,10,14-15H,4,13H2,1H3
InChIKeyYNSDHADBUFPYTQ-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.35
Rot. Bonds3

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

1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol (PubChem CID 171862059) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
PubChem CID171862059
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
SMILESCc1c(N)ccc(C(O)C(O)CCl)c1F
InChIInChI=1S/C10H13ClFNO2/c1-5-7(13)3-2-6(9(5)12)10(15)8(14)4-11/h2-3,8,10,14-15H,4,13H2,1H3
InChIKeyYNSDHADBUFPYTQ-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-amino-2-fluoro-3-methylphenyl)propane-1,2-diol
CID 170828062
N-[3-(4-amino-2-fluoro-3-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830083
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
CID 171860042
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol
CID 171863134

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol (CID 171862059) is 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol is Cc1c(N)ccc(C(O)C(O)CCl)c1F.
What is the InChIKey of 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol?
The InChIKey is YNSDHADBUFPYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2/c1-5-7(13)3-2-6(9(5)12)10(15)8(14)4-11/h2-3,8,10,14-15H,4,13H2,1H3.
What are the key properties of 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol?
1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol has a molecular weight of 233.67 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171862059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).