(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol

C9H11ClFNO — CID 96845808

IUPAC(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
SMILESNCC[C@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5,9,13H,3-4,12H2/t9-/m0/s1
InChIKeyBCNDFSQLHXIYKO-VIFPVBQESA-N
MW203.64 g/mol
LogP1.86
Rot. Bonds3

About (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol

(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol (PubChem CID 96845808) has the molecular formula C9H11ClFNO and a molecular weight of 203.64 g/mol. Its IUPAC name is (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
PubChem CID96845808
Molecular FormulaC9H11ClFNO
Molecular Weight203.64 g/mol
Exact Mass203.05
IUPAC Name(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
SMILESNCC[C@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5,9,13H,3-4,12H2/t9-/m0/s1
InChIKeyBCNDFSQLHXIYKO-VIFPVBQESA-N
XLogP1.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.64
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3,4-dichlorophenyl)propan-1-ol;hydrochloride
CID 140626356
1-(3-chloro-4-fluorophenyl)nonan-1-ol
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5-(3-amino-1-hydroxypropyl)-2-fluorophenol
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(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol
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3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
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(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(1R)-3-amino-1-(3-chloro-4-fluoro-5-methylphenyl)propan-1-ol
CID 90212502
1-(3-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 63414664
1-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylpropan-1-ol
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4-amino-1-(3,4-difluorophenyl)butan-1-ol
CID 82048635

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol?
The IUPAC name of (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol (CID 96845808) is (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol?
The canonical SMILES for (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol is NCC[C@H](O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol?
The InChIKey is BCNDFSQLHXIYKO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11ClFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5,9,13H,3-4,12H2/t9-/m0/s1.
What are the key properties of (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol?
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol has a molecular weight of 203.64 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 96845808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).