3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid

C14H18F2O3 — CID 62398242

IUPAC3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid
SMILESCC(C)(C)c1ccc(C(C)(O)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C14H18F2O3/c1-12(2,3)9-5-7-10(8-6-9)13(4,19)14(15,16)11(17)18/h5-8,19H,1-4H3,(H,17,18)
InChIKeyIBCHRUKPIFAVDN-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.91
Rot. Bonds3

About 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid

3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid (PubChem CID 62398242) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid
PubChem CID62398242
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid
SMILESCC(C)(C)c1ccc(C(C)(O)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C14H18F2O3/c1-12(2,3)9-5-7-10(8-6-9)13(4,19)14(15,16)11(17)18/h5-8,19H,1-4H3,(H,17,18)
InChIKeyIBCHRUKPIFAVDN-UHFFFAOYSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 62397044
2,2-difluoro-3-hydroxy-3-naphthalen-2-ylbutanoic acid
CID 62398445
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 23377158
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
CID 115046288
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773
CID 67550053
CID 67550053
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
CID 22056978

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid (CID 62398242) is 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid is CC(C)(C)c1ccc(C(C)(O)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid?
The InChIKey is IBCHRUKPIFAVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-12(2,3)9-5-7-10(8-6-9)13(4,19)14(15,16)11(17)18/h5-8,19H,1-4H3,(H,17,18).
What are the key properties of 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid?
3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid has a molecular weight of 272.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 62398242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).