(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol

C12H16ClFO — CID 130313031

IUPAC(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
SMILESCC(C)[C@H](CCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFO/c1-8(2)10(5-6-15)9-3-4-12(14)11(13)7-9/h3-4,7-8,10,15H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyWIOZAUOKRCHXCX-JTQLQIEISA-N
MW230.71 g/mol
LogP3.60
Rot. Bonds4

About (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol

(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol (PubChem CID 130313031) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
PubChem CID130313031
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
SMILESCC(C)[C@H](CCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFO/c1-8(2)10(5-6-15)9-3-4-12(14)11(13)7-9/h3-4,7-8,10,15H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyWIOZAUOKRCHXCX-JTQLQIEISA-N
XLogP3.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol?
The IUPAC name of (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol (CID 130313031) is (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol.
What is the SMILES notation for (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol?
The canonical SMILES for (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol is CC(C)[C@H](CCO)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol?
The InChIKey is WIOZAUOKRCHXCX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClFO/c1-8(2)10(5-6-15)9-3-4-12(14)11(13)7-9/h3-4,7-8,10,15H,5-6H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol?
(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol has a molecular weight of 230.71 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol is sourced from PubChem (CID 130313031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).