(3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol

C15H22ClFO2 — CID 138375723

IUPAC(3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol
SMILESCCCCC[C@@](F)(CCO)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H22ClFO2/c1-3-4-5-8-15(17,9-10-18)12-6-7-14(19-2)13(16)11-12/h6-7,11,18H,3-5,8-10H2,1-2H3/t15-/m1/s1
InChIKeyVDICOUDODSPVFE-OAHLLOKOSA-N
MW288.79 g/mol
LogP4.48
Rot. Bonds8

About (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol

(3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol (PubChem CID 138375723) has the molecular formula C15H22ClFO2 and a molecular weight of 288.79 g/mol. Its IUPAC name is (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol.

Molecular Properties

Compound Name(3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol
PubChem CID138375723
Molecular FormulaC15H22ClFO2
Molecular Weight288.79 g/mol
Exact Mass288.13
IUPAC Name(3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol
SMILESCCCCC[C@@](F)(CCO)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H22ClFO2/c1-3-4-5-8-15(17,9-10-18)12-6-7-14(19-2)13(16)11-12/h6-7,11,18H,3-5,8-10H2,1-2H3/t15-/m1/s1
InChIKeyVDICOUDODSPVFE-OAHLLOKOSA-N
XLogP4.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol?
The IUPAC name of (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol (CID 138375723) is (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol.
What is the SMILES notation for (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol?
The canonical SMILES for (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol is CCCCC[C@@](F)(CCO)c1ccc(OC)c(Cl)c1.
What is the InChIKey of (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol?
The InChIKey is VDICOUDODSPVFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22ClFO2/c1-3-4-5-8-15(17,9-10-18)12-6-7-14(19-2)13(16)11-12/h6-7,11,18H,3-5,8-10H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol?
(3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol has a molecular weight of 288.79 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol is sourced from PubChem (CID 138375723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).