2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane

C5H5ClF6 — CID 19781251

IUPAC2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane
SMILESCC(Cl)(C(F)C(F)F)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c1-4(6,5(10,11)12)2(7)3(8)9/h2-3H,1H3
InChIKeyMODXMAFPGQWVAM-UHFFFAOYSA-N
MW214.54 g/mol
LogP3.15
Rot. Bonds2

About 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane

2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane (PubChem CID 19781251) has the molecular formula C5H5ClF6 and a molecular weight of 214.54 g/mol. Its IUPAC name is 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane.

Molecular Properties

Compound Name2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane
PubChem CID19781251
Molecular FormulaC5H5ClF6
Molecular Weight214.54 g/mol
Exact Mass214.00
IUPAC Name2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane
SMILESCC(Cl)(C(F)C(F)F)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c1-4(6,5(10,11)12)2(7)3(8)9/h2-3H,1H3
InChIKeyMODXMAFPGQWVAM-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dichloro-1,1,1,2,2,3,4,5,6,6-decafluorohexane
CID 18916016
1,1,1,2,3,3,4,4,5,6,6-undecafluoro-2-methylhexane
CID 91394956
1-chloro-1,1-difluoroethane;chloro(difluoro)methane;dichloro(difluoro)methane
CID 157380637
3-chloro-2-(difluoromethyl)-1,1,1,3-tetrafluorobutane
CID 19781242
2-chloro-1,1,1,2-tetrafluoropropane;hydrofluoride
CID 160580359
chloro(trifluoro)methane;1,1-difluoroethane
CID 161180973
1-chloro-1,1-difluoroethane;hydrate
CID 22410972
3,3-dichloro-4,4,4-trifluoro-2-methylbutan-2-ol
CID 13327472
2-chloro-2-fluoro-3-methylbutane
CID 88897527
chloro(difluoro)methane;1,1,1-trichloro-2,2,2-trifluoroethane
CID 88770689
(1R)-1-chloro-1,2-difluoro-2-methylpropane
CID 129383496
1,1,1,2,3,4,5,5,5-nonafluoro-2-methylpentane
CID 86215913

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane?
The IUPAC name of 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane (CID 19781251) is 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane.
What is the SMILES notation for 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane?
The canonical SMILES for 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane is CC(Cl)(C(F)C(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane?
The InChIKey is MODXMAFPGQWVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF6/c1-4(6,5(10,11)12)2(7)3(8)9/h2-3H,1H3.
What are the key properties of 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane?
2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane has a molecular weight of 214.54 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1,3,4,4-hexafluoro-2-methylbutane is sourced from PubChem (CID 19781251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).