1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane

C7H10Cl3F3 — CID 174826458

IUPAC1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane
SMILESCC(CCC(F)(F)F)CC(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3F3/c1-5(4-6(8,9)10)2-3-7(11,12)13/h5H,2-4H2,1H3
InChIKeyKMKVLUBIUYDIEF-UHFFFAOYSA-N
MW257.51 g/mol
LogP4.73
Rot. Bonds3

About 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane

1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane (PubChem CID 174826458) has the molecular formula C7H10Cl3F3 and a molecular weight of 257.51 g/mol. Its IUPAC name is 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane.

Molecular Properties

Compound Name1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane
PubChem CID174826458
Molecular FormulaC7H10Cl3F3
Molecular Weight257.51 g/mol
Exact Mass255.98
IUPAC Name1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane
SMILESCC(CCC(F)(F)F)CC(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3F3/c1-5(4-6(8,9)10)2-3-7(11,12)13/h5H,2-4H2,1H3
InChIKeyKMKVLUBIUYDIEF-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.51
LogP ≤ 54.73
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

ethane;1,1,1,7,7,7-hexafluoro-4-methylheptane
CID 169212435
1,1,1-trichloro-3-methylhexane
CID 23264412
(6R)-1,1,1-trifluoro-3,6,7-trimethyloctane
CID 126748355
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
6,6,6-trifluoro-2-methylhexan-3-ol
CID 64566136
2-chloro-1,1,1-trifluoroethane;2-methylpropane
CID 161109938
1,1,1-trifluoro-4-methyldecane
CID 147899191
1,1,1,9,9,9-hexafluoro-5-propan-2-ylnonane
CID 162503519
1,1,1,21,21,21-hexachloro-11-methylhenicosane
CID 150612565
1,1,1-trifluoro-6,7-dimethyloctane
CID 162600398
1,1,1,7,7,7-hexafluoro-2-methylheptane
CID 175563823
1,1,1,13,13,13-hexafluoro-2-methyltridecane
CID 155394639

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane?
The IUPAC name of 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane (CID 174826458) is 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane.
What is the SMILES notation for 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane?
The canonical SMILES for 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane is CC(CCC(F)(F)F)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane?
The InChIKey is KMKVLUBIUYDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3F3/c1-5(4-6(8,9)10)2-3-7(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane?
1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane has a molecular weight of 257.51 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane is sourced from PubChem (CID 174826458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).