4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid

C15H12BrFO3 — CID 82825751

IUPAC4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(COCc2ccccc2Br)c(F)c1
InChIInChI=1S/C15H12BrFO3/c16-13-4-2-1-3-11(13)8-20-9-12-6-5-10(15(18)19)7-14(12)17/h1-7H,8-9H2,(H,18,19)
InChIKeyBTCRDFWOODEFNW-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.00
Rot. Bonds5

About 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid

4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid (PubChem CID 82825751) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
PubChem CID82825751
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(COCc2ccccc2Br)c(F)c1
InChIInChI=1S/C15H12BrFO3/c16-13-4-2-1-3-11(13)8-20-9-12-6-5-10(15(18)19)7-14(12)17/h1-7H,8-9H2,(H,18,19)
InChIKeyBTCRDFWOODEFNW-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid
CID 63073302
3-fluoro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 107714150
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
CID 43379750
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
2-[(2-bromophenyl)methoxy]-1-(2-fluorophenyl)ethanone
CID 82826611
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 102765437

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid (CID 82825751) is 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid is O=C(O)c1ccc(COCc2ccccc2Br)c(F)c1.
What is the InChIKey of 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid?
The InChIKey is BTCRDFWOODEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c16-13-4-2-1-3-11(13)8-20-9-12-6-5-10(15(18)19)7-14(12)17/h1-7H,8-9H2,(H,18,19).
What are the key properties of 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid?
4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid has a molecular weight of 339.16 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 82825751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).