1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol

C11H14ClFO — CID 114454018

IUPAC1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H14ClFO/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-7,11,14H,3H2,1-2H3
InChIKeyAGKBXNOLTWFREA-UHFFFAOYSA-N
MW216.68 g/mol
LogP3.56
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol

1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol (PubChem CID 114454018) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
PubChem CID114454018
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H14ClFO/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-7,11,14H,3H2,1-2H3
InChIKeyAGKBXNOLTWFREA-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol (CID 114454018) is 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol is CC(C)CC(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol?
The InChIKey is AGKBXNOLTWFREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h4-7,11,14H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol?
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol has a molecular weight of 216.68 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 114454018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).