1,1-difluoro-3-iodo-2-methylhexane

C7H13F2I — CID 173273360

IUPAC1,1-difluoro-3-iodo-2-methylhexane
SMILESCCCC(I)C(C)C(F)F
InChIInChI=1S/C7H13F2I/c1-3-4-6(10)5(2)7(8)9/h5-7H,3-4H2,1-2H3
InChIKeyKZWZTHSUIWPCDI-UHFFFAOYSA-N
MW262.08 g/mol
LogP3.49
Rot. Bonds4

About 1,1-difluoro-3-iodo-2-methylhexane

1,1-difluoro-3-iodo-2-methylhexane (PubChem CID 173273360) has the molecular formula C7H13F2I and a molecular weight of 262.08 g/mol. Its IUPAC name is 1,1-difluoro-3-iodo-2-methylhexane.

Molecular Properties

Compound Name1,1-difluoro-3-iodo-2-methylhexane
PubChem CID173273360
Molecular FormulaC7H13F2I
Molecular Weight262.08 g/mol
Exact Mass262.00
IUPAC Name1,1-difluoro-3-iodo-2-methylhexane
SMILESCCCC(I)C(C)C(F)F
InChIInChI=1S/C7H13F2I/c1-3-4-6(10)5(2)7(8)9/h5-7H,3-4H2,1-2H3
InChIKeyKZWZTHSUIWPCDI-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-iodohexane
CID 54541295
1,1-difluorobutane;ethane
CID 164925096
4-iodoheptan-3-ol
CID 139645711
(2S,3R)-2-fluoro-3-methylhexane
CID 142291573
(5S,6R)-5-fluoro-6-iododecane
CID 15584091
(2S,3S)-2,3-difluorohexan-1-ol
CID 57045572
2,4-dimethylheptane
CID 91087894
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
2-methylpentane
CID 7892
1-bromo-1-iodobutane
CID 22138270
1-iodobutane-1-thiol
CID 22402717

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-iodo-2-methylhexane?
The IUPAC name of 1,1-difluoro-3-iodo-2-methylhexane (CID 173273360) is 1,1-difluoro-3-iodo-2-methylhexane.
What is the SMILES notation for 1,1-difluoro-3-iodo-2-methylhexane?
The canonical SMILES for 1,1-difluoro-3-iodo-2-methylhexane is CCCC(I)C(C)C(F)F.
What is the InChIKey of 1,1-difluoro-3-iodo-2-methylhexane?
The InChIKey is KZWZTHSUIWPCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2I/c1-3-4-6(10)5(2)7(8)9/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,1-difluoro-3-iodo-2-methylhexane?
1,1-difluoro-3-iodo-2-methylhexane has a molecular weight of 262.08 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-iodo-2-methylhexane is sourced from PubChem (CID 173273360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).