4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid

C10H7F5O2 — CID 103303089

IUPAC4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESO=C(O)CCC(F)(F)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F5O2/c11-6-4-8(13)7(12)3-5(6)10(14,15)2-1-9(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyJHEQTBSHNNBFRN-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.06
Rot. Bonds4

About 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid

4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 103303089) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID103303089
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Name4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESO=C(O)CCC(F)(F)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F5O2/c11-6-4-8(13)7(12)3-5(6)10(14,15)2-1-9(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyJHEQTBSHNNBFRN-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
CID 103303093
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
4-(2-chloro-4-fluoro-5-methylphenyl)-4,4-difluorobutanoic acid
CID 81045453
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 170903379
2-(2,4-difluorophenyl)-2-methylpentanedioic acid
CID 117050132
5-(2-chloro-4-fluoro-5-methylphenyl)-5,5-difluoropentanoic acid
CID 81045687
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
4-(4-bromo-2-fluorophenyl)-4-hydroxypentanoic acid
CID 82972821
4-[2,4-di(propan-2-yl)phenyl]-4,4-difluorobutanoic acid
CID 29051981
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 79732471
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid (CID 103303089) is 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid is O=C(O)CCC(F)(F)c1cc(F)c(F)cc1F.
What is the InChIKey of 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is JHEQTBSHNNBFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c11-6-4-8(13)7(12)3-5(6)10(14,15)2-1-9(16)17/h3-4H,1-2H2,(H,16,17).
What are the key properties of 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid?
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 254.15 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 103303089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).