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

C9H6ClF5O — CID 107477160

IUPAC1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
SMILESOC(CC(F)(F)F)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H6ClF5O/c10-5-2-7(12)6(11)1-4(5)8(16)3-9(13,14)15/h1-2,8,16H,3H2
InChIKeyVHRWOTCYLPQAOV-UHFFFAOYSA-N
MW260.59 g/mol
LogP3.60
Rot. Bonds2

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

1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol (PubChem CID 107477160) has the molecular formula C9H6ClF5O and a molecular weight of 260.59 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
PubChem CID107477160
Molecular FormulaC9H6ClF5O
Molecular Weight260.59 g/mol
Exact Mass260.00
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
SMILESOC(CC(F)(F)F)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H6ClF5O/c10-5-2-7(12)6(11)1-4(5)8(16)3-9(13,14)15/h1-2,8,16H,3H2
InChIKeyVHRWOTCYLPQAOV-UHFFFAOYSA-N
XLogP3.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.59
LogP ≤ 53.60
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-fluoro-5-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81046025
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3,3-trifluoropropan-1-ol
CID 61082788
1-(2-chloro-4,5-difluorophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 107477207
1-(4-chloro-2,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 115808880
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
1-(2-chloro-4,5-difluorophenyl)-3-methylpentan-1-ol
CID 107477075
(1R)-2-bromo-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 83001570
1-(2-chloro-4,5-difluorophenyl)-2-cyclobutylethanol
CID 107477114
6-chloro-5-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydroindol-2-one
CID 61082063
1-(2-chloro-4,5-difluorophenyl)-2-(3-fluorophenyl)ethanol
CID 107477080
1-(2-chloro-4,5-difluorophenyl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 107477047
(4-tert-butylcyclohexyl)-(2-chloro-4,5-difluorophenyl)methanol
CID 107477167

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol (CID 107477160) is 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol is OC(CC(F)(F)F)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is VHRWOTCYLPQAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5O/c10-5-2-7(12)6(11)1-4(5)8(16)3-9(13,14)15/h1-2,8,16H,3H2.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol?
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 260.59 g/mol, XLogP of 3.60, 2 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)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 107477160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).