4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol

C7H12F3IO2 — CID 143906741

IUPAC4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
SMILESCC(C)(I)CC(O)(CO)C(F)(F)F
InChIInChI=1S/C7H12F3IO2/c1-5(2,11)3-6(13,4-12)7(8,9)10/h12-13H,3-4H2,1-2H3
InChIKeyMLZXUWDWBXCWMG-UHFFFAOYSA-N
MW312.07 g/mol
LogP1.88
Rot. Bonds3

About 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol

4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol (PubChem CID 143906741) has the molecular formula C7H12F3IO2 and a molecular weight of 312.07 g/mol. Its IUPAC name is 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol.

Molecular Properties

Compound Name4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
PubChem CID143906741
Molecular FormulaC7H12F3IO2
Molecular Weight312.07 g/mol
Exact Mass311.98
IUPAC Name4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
SMILESCC(C)(I)CC(O)(CO)C(F)(F)F
InChIInChI=1S/C7H12F3IO2/c1-5(2,11)3-6(13,4-12)7(8,9)10/h12-13H,3-4H2,1-2H3
InChIKeyMLZXUWDWBXCWMG-UHFFFAOYSA-N
XLogP1.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.07
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 88581106
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
CID 153324351
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-10-methylundecane
CID 151423454
2,4-diiodo-2,4-dimethylpentane
CID 89203111
5,5,5-trifluoro-2-(trifluoromethyl)pentane-1,2-diol
CID 159965260
2,4-bis(hydroxymethyl)-3-methyl-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
CID 175345676
3,3,3-trifluoro-2,2-dimethylpropan-1-ol
CID 59951355
2-methyl-2-(trifluoromethyl)propane-1,3-diol
CID 118400148
1,1,1,2,2,3,3,4,4,5,5,6,6,14,14,15,15,16,16,17,17,18,18,19,19,19-hexacosafluoro-10-methylnonadecan-10-ol
CID 10974721
(2S)-2-amino-3,3,3-trifluoro-2-methylpropan-1-ol
CID 96565633
2,2-dimethylpropan-1-ol;ethane;1,1,1-trifluoroethane
CID 159215463
CID 89029393
CID 89029393

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
The IUPAC name of 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol (CID 143906741) is 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol.
What is the SMILES notation for 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
The canonical SMILES for 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol is CC(C)(I)CC(O)(CO)C(F)(F)F.
What is the InChIKey of 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
The InChIKey is MLZXUWDWBXCWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3IO2/c1-5(2,11)3-6(13,4-12)7(8,9)10/h12-13H,3-4H2,1-2H3.
What are the key properties of 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol has a molecular weight of 312.07 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol is sourced from PubChem (CID 143906741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).