1,1,1,2,2-pentafluoro-4-methylpentan-3-ol

C6H9F5O — CID 20627738

IUPAC1,1,1,2,2-pentafluoro-4-methylpentan-3-ol
SMILESCC(C)C(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5O/c1-3(2)4(12)5(7,8)6(9,10)11/h3-4,12H,1-2H3
InChIKeyOCLHTLTWUKWEJZ-UHFFFAOYSA-N
MW192.13 g/mol
LogP2.20
Rot. Bonds2

About 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol

1,1,1,2,2-pentafluoro-4-methylpentan-3-ol (PubChem CID 20627738) has the molecular formula C6H9F5O and a molecular weight of 192.13 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-4-methylpentan-3-ol
PubChem CID20627738
Molecular FormulaC6H9F5O
Molecular Weight192.13 g/mol
Exact Mass192.06
IUPAC Name1,1,1,2,2-pentafluoro-4-methylpentan-3-ol
SMILESCC(C)C(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5O/c1-3(2)4(12)5(7,8)6(9,10)11/h3-4,12H,1-2H3
InChIKeyOCLHTLTWUKWEJZ-UHFFFAOYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-2-(trifluoromethyl)-2,4-pentanediol
CID 118191
1,1,1-Trifluoro-3-methylbutan-2-ol
CID 11400829
2,4-Bis(trifluoromethyl)-1,1,1,2,4,5,5,5-octafluoro-3-pentanol
CID 18769263
1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanol
CID 13493957
3,3,4,5,5,5-Hexafluoro-2-methylpentan-1-ol
CID 115661
1,1-Difluoro-3-methylbutan-2-ol
CID 80611065
1,1,1,2,2,5,5,5-Octafluoro-4-(trifluoromethyl)pentan-3-ol
CID 12554040
(2S,3S)-6,6,6-trifluoro-3-methylhexan-2-ol
CID 164673562
1,1,1-Trifluoro-4-methyl-2,2-bis(trifluoromethyl)pentan-3-ol
CID 23262389
2-(Difluoromethyl)-1,1,1,5,5,5-hexafluoropentan-3-ol
CID 91695297
5,5,5-Trifluoro-4-methylpentan-2-ol
CID 13299823
4,4,4-Trifluoro-3-methylbutan-2-ol
CID 13299827

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol?
The IUPAC name of 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol (CID 20627738) is 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol?
The canonical SMILES for 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol is CC(C)C(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol?
The InChIKey is OCLHTLTWUKWEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5O/c1-3(2)4(12)5(7,8)6(9,10)11/h3-4,12H,1-2H3.
What are the key properties of 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol?
1,1,1,2,2-pentafluoro-4-methylpentan-3-ol has a molecular weight of 192.13 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-4-methylpentan-3-ol is sourced from PubChem (CID 20627738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).