1,1,1-trichloro-2-fluoro-2-methylbutane

C5H8Cl3F — CID 88824769

IUPAC1,1,1-trichloro-2-fluoro-2-methylbutane
SMILESCCC(C)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3F/c1-3-4(2,9)5(6,7)8/h3H2,1-2H3
InChIKeyXRGRMQSGGWHNLH-UHFFFAOYSA-N
MW193.48 g/mol
LogP3.49
Rot. Bonds1

About 1,1,1-trichloro-2-fluoro-2-methylbutane

1,1,1-trichloro-2-fluoro-2-methylbutane (PubChem CID 88824769) has the molecular formula C5H8Cl3F and a molecular weight of 193.48 g/mol. Its IUPAC name is 1,1,1-trichloro-2-fluoro-2-methylbutane.

Molecular Properties

Compound Name1,1,1-trichloro-2-fluoro-2-methylbutane
PubChem CID88824769
Molecular FormulaC5H8Cl3F
Molecular Weight193.48 g/mol
Exact Mass191.97
IUPAC Name1,1,1-trichloro-2-fluoro-2-methylbutane
SMILESCCC(C)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3F/c1-3-4(2,9)5(6,7)8/h3H2,1-2H3
InChIKeyXRGRMQSGGWHNLH-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1,1-difluoropropane;trichloro(fluoro)methane
CID 135365106
1,1,1,2,3-pentafluoro-2,3-dimethylpentane
CID 88907559
alumane;2,2-dichlorobutane
CID 173433113
butane;trichloro(fluoro)methane
CID 159264115
ethane;2-fluoro-2-methylbutane
CID 143329956
2-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
CID 89150301
1,2,2-trichloro-1,1-difluorobutane
CID 21119103
(2S)-1,1,1,2,3-pentafluoro-2-(fluoromethyl)-3-methylpentane
CID 89245722
1-chloro-1,1-difluoroethane;hydrate
CID 22410972
2-chloro-2-methylbutane;methanol
CID 88619841
1,1,1,2,2-pentachlorobutane
CID 14833469
(2R)-1-bromo-2-chloro-1,1,2-trifluorobutane
CID 95757021

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2-fluoro-2-methylbutane?
The IUPAC name of 1,1,1-trichloro-2-fluoro-2-methylbutane (CID 88824769) is 1,1,1-trichloro-2-fluoro-2-methylbutane.
What is the SMILES notation for 1,1,1-trichloro-2-fluoro-2-methylbutane?
The canonical SMILES for 1,1,1-trichloro-2-fluoro-2-methylbutane is CCC(C)(F)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-fluoro-2-methylbutane?
The InChIKey is XRGRMQSGGWHNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3F/c1-3-4(2,9)5(6,7)8/h3H2,1-2H3.
What are the key properties of 1,1,1-trichloro-2-fluoro-2-methylbutane?
1,1,1-trichloro-2-fluoro-2-methylbutane has a molecular weight of 193.48 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-fluoro-2-methylbutane is sourced from PubChem (CID 88824769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).