4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol

C12H15F3O — CID 143774737

IUPAC4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol
SMILESCC(C)CC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H15F3O/c1-7(2)3-9(6-16)8-4-10(13)12(15)11(14)5-8/h4-5,7,9,16H,3,6H2,1-2H3
InChIKeyDHAFLWYCGNUZKN-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.23
Rot. Bonds4

About 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol

4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol (PubChem CID 143774737) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol
PubChem CID143774737
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol
SMILESCC(C)CC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H15F3O/c1-7(2)3-9(6-16)8-4-10(13)12(15)11(14)5-8/h4-5,7,9,16H,3,6H2,1-2H3
InChIKeyDHAFLWYCGNUZKN-UHFFFAOYSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol?
The IUPAC name of 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol (CID 143774737) is 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol.
What is the SMILES notation for 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol?
The canonical SMILES for 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol is CC(C)CC(CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol?
The InChIKey is DHAFLWYCGNUZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c1-7(2)3-9(6-16)8-4-10(13)12(15)11(14)5-8/h4-5,7,9,16H,3,6H2,1-2H3.
What are the key properties of 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol?
4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol has a molecular weight of 232.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol is sourced from PubChem (CID 143774737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).