1,1,1-trichloro-3-methylhexane

C7H13Cl3 — CID 23264412

IUPAC1,1,1-trichloro-3-methylhexane
SMILESCCCC(C)CC(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3/c1-3-4-6(2)5-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyMIXONKKIZWDFDZ-UHFFFAOYSA-N
MW203.54 g/mol
LogP4.18
Rot. Bonds3

About 1,1,1-trichloro-3-methylhexane

1,1,1-trichloro-3-methylhexane (PubChem CID 23264412) has the molecular formula C7H13Cl3 and a molecular weight of 203.54 g/mol. Its IUPAC name is 1,1,1-trichloro-3-methylhexane.

Molecular Properties

Compound Name1,1,1-trichloro-3-methylhexane
PubChem CID23264412
Molecular FormulaC7H13Cl3
Molecular Weight203.54 g/mol
Exact Mass202.01
IUPAC Name1,1,1-trichloro-3-methylhexane
SMILESCCCC(C)CC(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3/c1-3-4-6(2)5-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyMIXONKKIZWDFDZ-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.54
LogP ≤ 54.18
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-2,2,4-trimethylheptane
CID 66059738
3,3-bis(chloromethyl)-2,5-dimethyloctane
CID 79447223
1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane
CID 174826458
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
ethane;(5R)-3,3,5-trimethyloctane
CID 143538899
4-methylheptane;propane
CID 142171269
3-chloro-2,2,6-trimethylnonane
CID 63460923
1-bromo-2-(bromomethyl)-2,4-dimethylheptane
CID 79453962
acetylene;4-methylheptane
CID 143164229
3-ethyl-2,5-dimethyloctan-3-amine
CID 62619979
(4S,6S)-2,4,6-trimethylnonane-4-thiol
CID 92951034

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-methylhexane?
The IUPAC name of 1,1,1-trichloro-3-methylhexane (CID 23264412) is 1,1,1-trichloro-3-methylhexane.
What is the SMILES notation for 1,1,1-trichloro-3-methylhexane?
The canonical SMILES for 1,1,1-trichloro-3-methylhexane is CCCC(C)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-methylhexane?
The InChIKey is MIXONKKIZWDFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3/c1-3-4-6(2)5-7(8,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trichloro-3-methylhexane?
1,1,1-trichloro-3-methylhexane has a molecular weight of 203.54 g/mol, XLogP of 4.18, 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-3-methylhexane is sourced from PubChem (CID 23264412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).