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

C9H10ClFO2 — CID 86696659

IUPAC(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
SMILESOCC[C@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H10ClFO2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9,12-13H,3-4H2/t9-/m0/s1
InChIKeyIYZLUGCBNLJQIQ-VIFPVBQESA-N
MW204.63 g/mol
LogP1.89
Rot. Bonds3

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

(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol (PubChem CID 86696659) has the molecular formula C9H10ClFO2 and a molecular weight of 204.63 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
PubChem CID86696659
Molecular FormulaC9H10ClFO2
Molecular Weight204.63 g/mol
Exact Mass204.04
IUPAC Name(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
SMILESOCC[C@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H10ClFO2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9,12-13H,3-4H2/t9-/m0/s1
InChIKeyIYZLUGCBNLJQIQ-VIFPVBQESA-N
XLogP1.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
3-amino-3-(4-chloro-3-fluorophenyl)propan-1-ol;hydrochloride
CID 170874594
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
1-(4-chloro-3-fluorophenyl)-3-thiophen-2-ylpropan-1-ol
CID 65149932
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 95933939
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161657
3-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 115879368
2-amino-2-(4-chloro-3-fluorophenyl)ethanol;hydrochloride
CID 71757971
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237169
1-(4-chloro-3-fluorophenyl)-4-(oxolan-2-yl)butan-1-ol
CID 65161658

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
The IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol (CID 86696659) is (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
The canonical SMILES for (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol is OCC[C@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
The InChIKey is IYZLUGCBNLJQIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10ClFO2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9,12-13H,3-4H2/t9-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol?
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol has a molecular weight of 204.63 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 86696659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).