1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol

C6H7F6IO — CID 153024962

IUPAC1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol
SMILESCC(I)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6IO/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h3,14H,2H2,1H3
InChIKeyVCRCBMMOKGEFJW-UHFFFAOYSA-N
MW336.01 g/mol
LogP3.06
Rot. Bonds2

About 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol

1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol (PubChem CID 153024962) has the molecular formula C6H7F6IO and a molecular weight of 336.01 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol
PubChem CID153024962
Molecular FormulaC6H7F6IO
Molecular Weight336.01 g/mol
Exact Mass335.94
IUPAC Name1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol
SMILESCC(I)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6IO/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h3,14H,2H2,1H3
InChIKeyVCRCBMMOKGEFJW-UHFFFAOYSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.01
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,5-Heptafluoro-2-methylpentan-2-ol
CID 540479
3,3,4,5,5,5-Hexafluoro-2-methylpentan-2-ol
CID 13442056
1,1,1,3,3,4,4,5,5,5-Decafluoro-2-methylpentan-2-ol
CID 19761931
1,1,1,3,3-Pentafluoro-2-(trifluoromethyl)pentan-2-ol
CID 19788848
2-Fluoromethyl-1,1,1,3,3,4,4-heptafluoro-2-pentanol
CID 19788856
1,1,1-Trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 19788860
2-Fluoromethyl-1,1,1,3,3-pentafluoro-2-pentanol
CID 19788866
2-(Difluoromethyl)-1,1,1,3,3-pentafluoropentan-2-ol
CID 19788867
2-Difluoromethyl-1,1,1,3,3,4,4-heptafluoro-2-pentanol
CID 19788893
1,1,1,3,3-Pentafluoro-2-methylpentan-2-ol
CID 59302177
1,1,1,3,3,5,5,5-Octafluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol
CID 59302189
2-(Difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-methylpentan-2-ol
CID 59331026

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol (CID 153024962) is 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol is CC(I)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is VCRCBMMOKGEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6IO/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h3,14H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol?
1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 336.01 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 153024962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).