2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid

C21H14BrF3N2O4 — CID 15291672

IUPAC2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C21H14BrF3N2O4/c22-13-6-8-14(9-7-13)26-20(30)27-16-11-12(21(23,24)25)5-10-18(16)31-17-4-2-1-3-15(17)19(28)29/h1-11H,(H,28,29)(H2,26,27,30)
InChIKeyYAUUXOMFLSGAHC-UHFFFAOYSA-N
MW495.25 g/mol
LogP6.60
Rot. Bonds5

About 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid

2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 15291672) has the molecular formula C21H14BrF3N2O4 and a molecular weight of 495.25 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID15291672
Molecular FormulaC21H14BrF3N2O4
Molecular Weight495.25 g/mol
Exact Mass494.01
IUPAC Name2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C21H14BrF3N2O4/c22-13-6-8-14(9-7-13)26-20(30)27-16-11-12(21(23,24)25)5-10-18(16)31-17-4-2-1-3-15(17)19(28)29/h1-11H,(H,28,29)(H2,26,27,30)
InChIKeyYAUUXOMFLSGAHC-UHFFFAOYSA-N
XLogP6.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.25
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
2-[2-(naphthalen-2-ylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoic acid
CID 15347466
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
5-bromo-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114896080
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 71718728
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-phenylphenyl)urea
CID 71718727
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 71552865
2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
CID 19430560
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid (CID 15291672) is 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid is O=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is YAUUXOMFLSGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O4/c22-13-6-8-14(9-7-13)26-20(30)27-16-11-12(21(23,24)25)5-10-18(16)31-17-4-2-1-3-15(17)19(28)29/h1-11H,(H,28,29)(H2,26,27,30).
What are the key properties of 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 495.25 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 15291672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).