4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol

C5H6Cl2F4O2 — CID 157344224

IUPAC4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol
SMILESOCCC(O)(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C5H6Cl2F4O2/c6-4(8,9)3(13,1-2-12)5(7,10)11/h12-13H,1-2H2
InChIKeyBGTMIBPXVHVFQF-UHFFFAOYSA-N
MW245.00 g/mol
LogP1.76
Rot. Bonds4

About 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol

4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol (PubChem CID 157344224) has the molecular formula C5H6Cl2F4O2 and a molecular weight of 245.00 g/mol. Its IUPAC name is 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol.

Molecular Properties

Compound Name4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol
PubChem CID157344224
Molecular FormulaC5H6Cl2F4O2
Molecular Weight245.00 g/mol
Exact Mass243.97
IUPAC Name4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol
SMILESOCCC(O)(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C5H6Cl2F4O2/c6-4(8,9)3(13,1-2-12)5(7,10)11/h12-13H,1-2H2
InChIKeyBGTMIBPXVHVFQF-UHFFFAOYSA-N
XLogP1.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1,1-difluoro-2-(trifluoromethyl)pentan-2-ol
CID 53438326
(4E)-1-chloro-4-[(Z)-[4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-3-hydroxybutylidene]hydrazinylidene]-2-[chloro(difluoro)methyl]-1,1-difluorobutan-2-ol
CID 98559766
1,3-dichloro-1,1,3,3-tetrafluoropropane-2,2-diol
CID 71421466
(dichloromethane);3,3-dichloropentane-1,5-diol
CID 173053868
3-amino-3-chloropentane-1,5-diol
CID 88510587
3,3,5,5-tetrafluoroheptane-1,7-diol
CID 158492459
4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal
CID 3063337
1-chloro-4,4,4-trifluorobutane-1,1-diol
CID 156773076
3-(2-hydroxyethyl)pentane-1,3,5-triol;phosphane
CID 146422002
8,8,8-trifluoro-7-(trifluoromethyl)octane-1,7-diol
CID 53430948
1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 6429
2,2-bis(trifluoromethyl)butane-1,4-diol
CID 117062728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol?
The IUPAC name of 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol (CID 157344224) is 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol.
What is the SMILES notation for 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol?
The canonical SMILES for 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol is OCCC(O)(C(F)(F)Cl)C(F)(F)Cl.
What is the InChIKey of 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol?
The InChIKey is BGTMIBPXVHVFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2F4O2/c6-4(8,9)3(13,1-2-12)5(7,10)11/h12-13H,1-2H2.
What are the key properties of 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol?
4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol has a molecular weight of 245.00 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[chloro(difluoro)methyl]-4,4-difluorobutane-1,3-diol is sourced from PubChem (CID 157344224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).