3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol

C14H17F5O — CID 156764542

IUPAC3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
SMILESCC(C)Cc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C14H17F5O/c1-9(2)6-10-4-3-5-11(7-10)12(20)8-13(15,16)14(17,18)19/h3-5,7,9,12,20H,6,8H2,1-2H3
InChIKeyZHVVEOVDQFNRLJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP4.51
Rot. Bonds5

About 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol

3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol (PubChem CID 156764542) has the molecular formula C14H17F5O and a molecular weight of 296.28 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
PubChem CID156764542
Molecular FormulaC14H17F5O
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
SMILESCC(C)Cc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C14H17F5O/c1-9(2)6-10-4-3-5-11(7-10)12(20)8-13(15,16)14(17,18)19/h3-5,7,9,12,20H,6,8H2,1-2H3
InChIKeyZHVVEOVDQFNRLJ-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 54.51
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

3,4,4,4-tetrafluoro-1-[3-(2-methylpropyl)phenyl]-3-(trifluoromethyl)butan-1-ol
CID 156764154
2-methoxy-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116543527
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763031
3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
CID 156764220
1-[3-(2-methylpropyl)phenyl]-2-(2,2,3,3-tetrafluoropropoxy)ethanol
CID 103474140
1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763940
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
1-[3-(2-methylpropyl)phenyl]nonan-1-ol
CID 115838202
2-methoxy-3,3-dimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 116713134
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
CID 156765512
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-(2-methylpropyl)benzene
CID 156763645
[4-(difluoromethyl)phenyl]-[3-(2-methylpropyl)phenyl]methanol
CID 116542777

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol?
The IUPAC name of 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol (CID 156764542) is 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol?
The canonical SMILES for 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol is CC(C)Cc1cccc(C(O)CC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol?
The InChIKey is ZHVVEOVDQFNRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O/c1-9(2)6-10-4-3-5-11(7-10)12(20)8-13(15,16)14(17,18)19/h3-5,7,9,12,20H,6,8H2,1-2H3.
What are the key properties of 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol?
3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol has a molecular weight of 296.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol is sourced from PubChem (CID 156764542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).