1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol

C12H13ClF2O — CID 107477114

IUPAC1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol
SMILESOC(CC1CCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H13ClF2O/c13-9-6-11(15)10(14)5-8(9)12(16)4-7-2-1-3-7/h5-7,12,16H,1-4H2
InChIKeyIBBYWBXJNCCOBK-UHFFFAOYSA-N
MW246.68 g/mol
LogP3.84
Rot. Bonds3

About 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol

1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol (PubChem CID 107477114) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol
PubChem CID107477114
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol
SMILESOC(CC1CCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H13ClF2O/c13-9-6-11(15)10(14)5-8(9)12(16)4-7-2-1-3-7/h5-7,12,16H,1-4H2
InChIKeyIBBYWBXJNCCOBK-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 53.84
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-chloro-2-(1-chloro-2-cyclopentylethyl)-4,5-difluorobenzene
CID 107477309
1-(4-bromo-2,5-difluorophenyl)-2-cyclobutylethanol
CID 103165469
1-(2-chloro-4,5-difluorophenyl)-2-cycloheptylethanamine
CID 107476113
1-(4-chloro-2-fluorophenyl)-2-cyclohexylethanol
CID 63083124
1-(3-chloro-2-fluorophenyl)-2-cyclobutylethanol
CID 65459936
2-cyclobutyl-1-(2-fluorophenyl)ethanol
CID 65458117
(4-chloro-2,5-difluorophenyl)-cyclobutylmethanol
CID 115837947
1-(5-chloro-2-methylphenyl)-2-cyclobutylethanol
CID 115802584
2-cyclopentyl-1-(2,5-difluorophenyl)ethanol
CID 61101489
1-chloro-2-(1-chloro-3-cyclopentylpropyl)-4,5-difluorobenzene
CID 107477301
(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol
CID 107477167
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
CID 107477160

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol (CID 107477114) is 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol is OC(CC1CCC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol?
The InChIKey is IBBYWBXJNCCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c13-9-6-11(15)10(14)5-8(9)12(16)4-7-2-1-3-7/h5-7,12,16H,1-4H2.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol?
1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol has a molecular weight of 246.68 g/mol, XLogP of 3.84, 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-cyclobutylethanol is sourced from PubChem (CID 107477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).