4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid

C11H11BrF2O2 — CID 106273954

IUPAC4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
SMILESCC(CCc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C11H11BrF2O2/c1-6(11(15)16)2-3-7-9(13)5-4-8(12)10(7)14/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyYEMNXIAUWIGXRW-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.38
Rot. Bonds4

About 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid

4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid (PubChem CID 106273954) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
PubChem CID106273954
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
SMILESCC(CCc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C11H11BrF2O2/c1-6(11(15)16)2-3-7-9(13)5-4-8(12)10(7)14/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyYEMNXIAUWIGXRW-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.38
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

4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
CID 106266013
1-bromo-3-(3-chloro-4,4-dimethylpentyl)-2,4-difluorobenzene
CID 106943580
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
CID 106262927
6-(3-bromo-2,6-difluorophenyl)-2,2-dimethylhexan-3-ol
CID 106273091
5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid
CID 106272427
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
CID 106267664
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106943528

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid (CID 106273954) is 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid is CC(CCc1c(F)ccc(Br)c1F)C(=O)O.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid?
The InChIKey is YEMNXIAUWIGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-6(11(15)16)2-3-7-9(13)5-4-8(12)10(7)14/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid?
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid has a molecular weight of 293.11 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 106273954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).