1,1,1-trifluoro-2-iodo-3,4-dimethylpentane

C7H12F3I — CID 155242181

IUPAC1,1,1-trifluoro-2-iodo-3,4-dimethylpentane
SMILESCC(C)C(C)C(I)C(F)(F)F
InChIInChI=1S/C7H12F3I/c1-4(2)5(3)6(11)7(8,9)10/h4-6H,1-3H3
InChIKeyQDVIFGWSQNQZDI-UHFFFAOYSA-N
MW280.07 g/mol
LogP3.64
Rot. Bonds2

About 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane

1,1,1-trifluoro-2-iodo-3,4-dimethylpentane (PubChem CID 155242181) has the molecular formula C7H12F3I and a molecular weight of 280.07 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-iodo-3,4-dimethylpentane
PubChem CID155242181
Molecular FormulaC7H12F3I
Molecular Weight280.07 g/mol
Exact Mass279.99
IUPAC Name1,1,1-trifluoro-2-iodo-3,4-dimethylpentane
SMILESCC(C)C(C)C(I)C(F)(F)F
InChIInChI=1S/C7H12F3I/c1-4(2)5(3)6(11)7(8,9)10/h4-6H,1-3H3
InChIKeyQDVIFGWSQNQZDI-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 53.64
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

2,2-Difluoro-3,4-dimethylpentane
CID 134417265
1,1-Difluoro-3,4-dimethylpentane
CID 20766221
1,1,1-Trifluoro-3,4-dimethylpentane
CID 57572372
2-Methyl-3-(trifluoromethyl)pentane
CID 58436363
1,1,1-Trifluoro-2,3-dimethylpentane
CID 58776608
(2S,3S)-1,1,1-trifluoro-2,3-dimethylpentane
CID 59287976
(3R)-2-methyl-3-(trifluoromethyl)pentane
CID 87152925
1,1,1,2,5,6,6,6-Octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane
CID 88590920
1,1,1,2,5,6,6,6-Octafluoro-3-(2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane
CID 88590921
1,1,1,2,6,6,6-Heptafluoro-4-(2-fluoro-2-iodoethyl)-2-methyl-5-(trifluoromethyl)hexane
CID 88590922
4-(2,2-Difluoro-2-iodoethyl)-1,1,1,2,6,6,6-heptafluoro-2-methyl-5-(trifluoromethyl)hexane
CID 88590923
3-(2,2-Difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane
CID 88590924

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane?
The IUPAC name of 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane (CID 155242181) is 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane.
What is the SMILES notation for 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane?
The canonical SMILES for 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane is CC(C)C(C)C(I)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane?
The InChIKey is QDVIFGWSQNQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3I/c1-4(2)5(3)6(11)7(8,9)10/h4-6H,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane?
1,1,1-trifluoro-2-iodo-3,4-dimethylpentane has a molecular weight of 280.07 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-iodo-3,4-dimethylpentane is sourced from PubChem (CID 155242181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).