2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid

C21H13BrF3N3O3 — CID 58757697

IUPAC2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrF3N3O3/c22-14-5-3-4-12(10-14)19(20(29)30)31-18-9-8-13(21(23,24)25)11-17(18)28-26-15-6-1-2-7-16(15)27-28/h1-11,19H,(H,29,30)
InChIKeyBANDZQGEMSPCIB-UHFFFAOYSA-N
MW492.25 g/mol
LogP5.41
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid

2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid (PubChem CID 58757697) has the molecular formula C21H13BrF3N3O3 and a molecular weight of 492.25 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid
PubChem CID58757697
Molecular FormulaC21H13BrF3N3O3
Molecular Weight492.25 g/mol
Exact Mass491.01
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrF3N3O3/c22-14-5-3-4-12(10-14)19(20(29)30)31-18-9-8-13(21(23,24)25)11-17(18)28-26-15-6-1-2-7-16(15)27-28/h1-11,19H,(H,29,30)
InChIKeyBANDZQGEMSPCIB-UHFFFAOYSA-N
XLogP5.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.25
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetic acid
CID 675533
2-[4-[3-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]propoxy]phenyl]acetic acid
CID 11517395
2-[2-(Benzotriazol-2-yl)-4-bromophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540568
2-[2-(Benzotriazol-2-yl)-4-bromophenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540575
2-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]-2-(4-chlorophenyl)acetic acid
CID 23540597
2-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid
CID 23540598
2-[2-(Benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540601
2-[2-(Benzotriazol-2-yl)-4-methylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540609
2-[2-(Benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540612
2-[2-(Benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 23540613
2-[2-(Benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540616
2-[2-(Benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid (CID 58757697) is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid is O=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid?
The InChIKey is BANDZQGEMSPCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N3O3/c22-14-5-3-4-12(10-14)19(20(29)30)31-18-9-8-13(21(23,24)25)11-17(18)28-26-15-6-1-2-7-16(15)27-28/h1-11,19H,(H,29,30).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid?
2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid has a molecular weight of 492.25 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid is sourced from PubChem (CID 58757697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).