3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid

C21H14ClF3N4O3 — CID 175029285

IUPAC3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1/N=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C21H14ClF3N4O3/c22-16-9-8-13(11-15(16)21(23,24)25)26-20(32)27-17-6-1-2-7-18(17)29-28-14-5-3-4-12(10-14)19(30)31/h1-11H,(H,30,31)(H2,26,27,32)/b29-28-
InChIKeyPAYAMHWLNZREAJ-ZIADKAODSA-N
MW462.82 g/mol
LogP7.12
Rot. Bonds5

About 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid

3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid (PubChem CID 175029285) has the molecular formula C21H14ClF3N4O3 and a molecular weight of 462.82 g/mol. Its IUPAC name is 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
PubChem CID175029285
Molecular FormulaC21H14ClF3N4O3
Molecular Weight462.82 g/mol
Exact Mass462.07
IUPAC Name3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1/N=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C21H14ClF3N4O3/c22-16-9-8-13(11-15(16)21(23,24)25)26-20(32)27-17-6-1-2-7-18(17)29-28-14-5-3-4-12(10-14)19(30)31/h1-11H,(H,30,31)(H2,26,27,32)/b29-28-
InChIKeyPAYAMHWLNZREAJ-ZIADKAODSA-N
XLogP7.12
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 151516113
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
CID 56836646
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea
CID 170288112
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid (CID 175029285) is 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1/N=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid?
The InChIKey is PAYAMHWLNZREAJ-ZIADKAODSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3/c22-16-9-8-13(11-15(16)21(23,24)25)26-20(32)27-17-6-1-2-7-18(17)29-28-14-5-3-4-12(10-14)19(30)31/h1-11H,(H,30,31)(H2,26,27,32)/b29-28-.
What are the key properties of 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid?
3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid has a molecular weight of 462.82 g/mol, XLogP of 7.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 175029285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).