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

C14H20F2O — CID 116992734

IUPAC2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
SMILESCCC(CO)c1cccc(C(F)(F)C(C)C)c1
InChIInChI=1S/C14H20F2O/c1-4-11(9-17)12-6-5-7-13(8-12)14(15,16)10(2)3/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeySMXWCIRBTGANQU-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.92
Rot. Bonds5

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

2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol (PubChem CID 116992734) has the molecular formula C14H20F2O and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
PubChem CID116992734
Molecular FormulaC14H20F2O
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
SMILESCCC(CO)c1cccc(C(F)(F)C(C)C)c1
InChIInChI=1S/C14H20F2O/c1-4-11(9-17)12-6-5-7-13(8-12)14(15,16)10(2)3/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeySMXWCIRBTGANQU-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992715
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992678
2-amino-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992716
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine
CID 116992645
chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
CID 164589400
1-heptan-3-yl-3-(trifluoromethyl)benzene
CID 132500569
2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine
CID 116992501
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
5-methyl-3-[3-(trifluoromethyl)phenyl]hexan-1-ol
CID 112509157
2-(3-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23533128
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485
4-[3-(1,1-difluoro-2-methylpropyl)phenyl]-2-methylbutan-2-amine
CID 116992656

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol?
The IUPAC name of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol (CID 116992734) is 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol.
What is the SMILES notation for 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol?
The canonical SMILES for 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol is CCC(CO)c1cccc(C(F)(F)C(C)C)c1.
What is the InChIKey of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol?
The InChIKey is SMXWCIRBTGANQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O/c1-4-11(9-17)12-6-5-7-13(8-12)14(15,16)10(2)3/h5-8,10-11,17H,4,9H2,1-3H3.
What are the key properties of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol?
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol has a molecular weight of 242.31 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol is sourced from PubChem (CID 116992734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).