1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol

C6H8ClF5O — CID 53438326

IUPAC1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol
SMILESCCCC(O)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C6H8ClF5O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h13H,2-3H2,1H3
InChIKeySXCLSVGRKRALPU-UHFFFAOYSA-N
MW226.57 g/mol
LogP2.91
Rot. Bonds3

About 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol

1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 53438326) has the molecular formula C6H8ClF5O and a molecular weight of 226.57 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol
PubChem CID53438326
Molecular FormulaC6H8ClF5O
Molecular Weight226.57 g/mol
Exact Mass226.02
IUPAC Name1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol
SMILESCCCC(O)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C6H8ClF5O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h13H,2-3H2,1H3
InChIKeySXCLSVGRKRALPU-UHFFFAOYSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol (CID 53438326) is 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol is CCCC(O)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is SXCLSVGRKRALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF5O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h13H,2-3H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol?
1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 226.57 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 53438326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).