5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid

C14H17BrF2O3 — CID 62933839

IUPAC5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCOc1ccc(Br)cc1C(F)(F)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H17BrF2O3/c1-13(2,7-12(18)19)8-14(16,17)10-6-9(15)4-5-11(10)20-3/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyUASNNBDNUWOTIQ-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.44
Rot. Bonds6

About 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid

5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid (PubChem CID 62933839) has the molecular formula C14H17BrF2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
PubChem CID62933839
Molecular FormulaC14H17BrF2O3
Molecular Weight351.19 g/mol
Exact Mass350.03
IUPAC Name5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCOc1ccc(Br)cc1C(F)(F)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H17BrF2O3/c1-13(2,7-12(18)19)8-14(16,17)10-6-9(15)4-5-11(10)20-3/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyUASNNBDNUWOTIQ-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
CID 82306037
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
4-bromo-2-(2-fluoropropan-2-yl)-1-methoxybenzene
CID 84706055
methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
CID 73427434
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347
methyl (3R)-5-(5-bromo-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
CID 23726098
5,5-difluoro-3,3-dimethyl-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 63535150
(2S)-1-amino-2-(5-bromo-2-methoxyphenyl)propan-2-ol
CID 93189117
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
CID 155744382
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The IUPAC name of 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid (CID 62933839) is 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid is COc1ccc(Br)cc1C(F)(F)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The InChIKey is UASNNBDNUWOTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O3/c1-13(2,7-12(18)19)8-14(16,17)10-6-9(15)4-5-11(10)20-3/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid?
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid has a molecular weight of 351.19 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid is sourced from PubChem (CID 62933839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).