5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid

C14H7BrClF3O3 — CID 57194158

IUPAC5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Br)ccc1Cl
InChIInChI=1S/C14H7BrClF3O3/c15-10-5-7(14(17,18)19)1-4-12(10)22-8-2-3-11(16)9(6-8)13(20)21/h1-6H,(H,20,21)
InChIKeyCXCLOBCMPYYNBI-UHFFFAOYSA-N
MW395.56 g/mol
LogP5.61
Rot. Bonds3

About 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid

5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid (PubChem CID 57194158) has the molecular formula C14H7BrClF3O3 and a molecular weight of 395.56 g/mol. Its IUPAC name is 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
PubChem CID57194158
Molecular FormulaC14H7BrClF3O3
Molecular Weight395.56 g/mol
Exact Mass393.92
IUPAC Name5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Br)ccc1Cl
InChIInChI=1S/C14H7BrClF3O3/c15-10-5-7(14(17,18)19)1-4-12(10)22-8-2-3-11(16)9(6-8)13(20)21/h1-6H,(H,20,21)
InChIKeyCXCLOBCMPYYNBI-UHFFFAOYSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
2-(3-chlorophenoxy)-5-(trifluoromethyl)benzoic acid
CID 63512626
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
[4-[2-bromo-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 115512002
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid (CID 57194158) is 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid is O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Br)ccc1Cl.
What is the InChIKey of 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid?
The InChIKey is CXCLOBCMPYYNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClF3O3/c15-10-5-7(14(17,18)19)1-4-12(10)22-8-2-3-11(16)9(6-8)13(20)21/h1-6H,(H,20,21).
What are the key properties of 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid?
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid has a molecular weight of 395.56 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid is sourced from PubChem (CID 57194158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).