1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol

C12H15ClF2O — CID 107477205

IUPAC1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol
SMILESCC(C)C(C)C(O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H15ClF2O/c1-6(2)7(3)12(16)8-4-10(14)11(15)5-9(8)13/h4-7,12,16H,1-3H3
InChIKeyUQKULSZDHBLJMH-UHFFFAOYSA-N
MW248.70 g/mol
LogP3.94
Rot. Bonds3

About 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol

1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol (PubChem CID 107477205) has the molecular formula C12H15ClF2O and a molecular weight of 248.70 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol
PubChem CID107477205
Molecular FormulaC12H15ClF2O
Molecular Weight248.70 g/mol
Exact Mass248.08
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol
SMILESCC(C)C(C)C(O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H15ClF2O/c1-6(2)7(3)12(16)8-4-10(14)11(15)5-9(8)13/h4-7,12,16H,1-3H3
InChIKeyUQKULSZDHBLJMH-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.70
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
1-chloro-2-(1-chloro-2-methylpropyl)-4,5-difluorobenzene
CID 107477429
1-(2-chlorophenyl)-2,3-dimethylbutan-1-ol
CID 114980469
1-(2-chloro-4,5-difluorophenyl)-3-methylpentan-1-ol
CID 107477075
1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
CID 104632767
1-(2-chloro-4,5-difluorophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 107477207
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 104546198
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
CID 107477160
(2-chloro-4,5-difluorophenyl)-(2,3,4-trifluorophenyl)methanol
CID 107476982
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
(1R)-1-(4-chloro-2,5-difluorophenyl)-2-methylpropan-1-amine
CID 130706083
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol (CID 107477205) is 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol is CC(C)C(C)C(O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol?
The InChIKey is UQKULSZDHBLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O/c1-6(2)7(3)12(16)8-4-10(14)11(15)5-9(8)13/h4-7,12,16H,1-3H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol?
1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol has a molecular weight of 248.70 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-2,3-dimethylbutan-1-ol is sourced from PubChem (CID 107477205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).