3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid

C13H16F2O2 — CID 116838338

IUPAC3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
SMILESCCC(C)c1ccc(C(F)(F)CC(=O)O)cc1
InChIInChI=1S/C13H16F2O2/c1-3-9(2)10-4-6-11(7-5-10)13(14,15)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyNXIKHUBXJKCMTM-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.77
Rot. Bonds5

About 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid

3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid (PubChem CID 116838338) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
PubChem CID116838338
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
SMILESCCC(C)c1ccc(C(F)(F)CC(=O)O)cc1
InChIInChI=1S/C13H16F2O2/c1-3-9(2)10-4-6-11(7-5-10)13(14,15)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyNXIKHUBXJKCMTM-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
CID 116992163
3,3-difluoro-3-(4-propylphenyl)propanoic acid
CID 116838337
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
4-butan-2-ylbenzohydrazide
CID 83386529
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 23533183
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
2-[4-(1,1-difluorobutyl)phenyl]propanoic acid
CID 116992162

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid?
The IUPAC name of 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid (CID 116838338) is 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid is CCC(C)c1ccc(C(F)(F)CC(=O)O)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid?
The InChIKey is NXIKHUBXJKCMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-9(2)10-4-6-11(7-5-10)13(14,15)8-12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid?
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid has a molecular weight of 242.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 116838338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).