(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol

C9H11ClFNO2 — CID 95933939

IUPAC(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
SMILESN[C@@H](CO)[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H11ClFNO2/c10-6-2-1-5(3-7(6)11)9(14)8(12)4-13/h1-3,8-9,13-14H,4,12H2/t8-,9-/m0/s1
InChIKeyLXRBJLLDUYVYTH-IUCAKERBSA-N
MW219.64 g/mol
LogP0.83
Rot. Bonds3

About (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol

(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol (PubChem CID 95933939) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
PubChem CID95933939
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Name(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
SMILESN[C@@H](CO)[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H11ClFNO2/c10-6-2-1-5(3-7(6)11)9(14)8(12)4-13/h1-3,8-9,13-14H,4,12H2/t8-,9-/m0/s1
InChIKeyLXRBJLLDUYVYTH-IUCAKERBSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-chloro-3-fluorophenyl)-3-phenylpropan-1-ol
CID 62720949
2-amino-2-(4-chloro-3-fluorophenyl)ethanol;hydrochloride
CID 71757971
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659
3-amino-3-(4-chloro-3-fluorophenyl)propan-1-ol;hydrochloride
CID 170874594
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
(1S)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130974244
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
(1R)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171249553
2-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
CID 81152208
(4-chloro-3-fluorophenyl)-(3,4-difluorophenyl)methanamine
CID 114025088

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
The IUPAC name of (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol (CID 95933939) is (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol is N[C@@H](CO)[C@@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
The InChIKey is LXRBJLLDUYVYTH-IUCAKERBSA-N. The full InChI is InChI=1S/C9H11ClFNO2/c10-6-2-1-5(3-7(6)11)9(14)8(12)4-13/h1-3,8-9,13-14H,4,12H2/t8-,9-/m0/s1.
What are the key properties of (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol has a molecular weight of 219.64 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 95933939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).