1-chloro-4,4,4-trifluorobutane-1,1-diol

C4H6ClF3O2 — CID 156773076

IUPAC1-chloro-4,4,4-trifluorobutane-1,1-diol
SMILESOC(O)(Cl)CCC(F)(F)F
InChIInChI=1S/C4H6ClF3O2/c5-3(9,10)1-2-4(6,7)8/h9-10H,1-2H2
InChIKeyCBXMPJNZSFLGLD-UHFFFAOYSA-N
MW178.54 g/mol
LogP1.21
Rot. Bonds2

About 1-chloro-4,4,4-trifluorobutane-1,1-diol

1-chloro-4,4,4-trifluorobutane-1,1-diol (PubChem CID 156773076) has the molecular formula C4H6ClF3O2 and a molecular weight of 178.54 g/mol. Its IUPAC name is 1-chloro-4,4,4-trifluorobutane-1,1-diol.

Molecular Properties

Compound Name1-chloro-4,4,4-trifluorobutane-1,1-diol
PubChem CID156773076
Molecular FormulaC4H6ClF3O2
Molecular Weight178.54 g/mol
Exact Mass178.00
IUPAC Name1-chloro-4,4,4-trifluorobutane-1,1-diol
SMILESOC(O)(Cl)CCC(F)(F)F
InChIInChI=1S/C4H6ClF3O2/c5-3(9,10)1-2-4(6,7)8/h9-10H,1-2H2
InChIKeyCBXMPJNZSFLGLD-UHFFFAOYSA-N
XLogP1.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.54
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 18617925
CID 18617925
5,5,5-trifluoro-2-(trifluoromethyl)pentane-1,2-diol
CID 159965260
6,6,6-trifluoro-3-methylhexan-3-ol
CID 64565342
1,1,6,6,6-pentafluorohexan-1-ol
CID 143019426
1,4-dichlorobutane-1,1-diol
CID 102601961
1,1,1-trifluoro-4-methylheptan-4-ol
CID 80558654
1-chloro-1,1,5,5,5-pentafluoropentan-2-one
CID 112574854
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,18,18,18-tritriacontafluorooctadecan-1-ol
CID 88632833
1,1,1-trifluoro-6-methyl-4-(2-methylpropyl)heptan-4-ol
CID 114865192
1,1,1,2,2,5,5,5-octafluoropentane
CID 22457046
1,1,4,4-tetrachloro-1,4-difluorobutane
CID 19764101
4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol
CID 157344224

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,4,4-trifluorobutane-1,1-diol?
The IUPAC name of 1-chloro-4,4,4-trifluorobutane-1,1-diol (CID 156773076) is 1-chloro-4,4,4-trifluorobutane-1,1-diol.
What is the SMILES notation for 1-chloro-4,4,4-trifluorobutane-1,1-diol?
The canonical SMILES for 1-chloro-4,4,4-trifluorobutane-1,1-diol is OC(O)(Cl)CCC(F)(F)F.
What is the InChIKey of 1-chloro-4,4,4-trifluorobutane-1,1-diol?
The InChIKey is CBXMPJNZSFLGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClF3O2/c5-3(9,10)1-2-4(6,7)8/h9-10H,1-2H2.
What are the key properties of 1-chloro-4,4,4-trifluorobutane-1,1-diol?
1-chloro-4,4,4-trifluorobutane-1,1-diol has a molecular weight of 178.54 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,4,4-trifluorobutane-1,1-diol is sourced from PubChem (CID 156773076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).