2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid

C16H9ClF6N2O3 — CID 11293246

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H9ClF6N2O3/c17-9-1-2-11(13(26)27)12(6-9)25-14(28)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H,26,27)(H2,24,25,28)
InChIKeyBNJQNYCKEWQMPU-UHFFFAOYSA-N
MW426.70 g/mol
LogP5.72
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid (PubChem CID 11293246) has the molecular formula C16H9ClF6N2O3 and a molecular weight of 426.70 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
PubChem CID11293246
Molecular FormulaC16H9ClF6N2O3
Molecular Weight426.70 g/mol
Exact Mass426.02
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H9ClF6N2O3/c17-9-1-2-11(13(26)27)12(6-9)25-14(28)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H,26,27)(H2,24,25,28)
InChIKeyBNJQNYCKEWQMPU-UHFFFAOYSA-N
XLogP5.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
2-[(5-chloro-2-fluorophenyl)carbamoylamino]benzoic acid
CID 61198828
4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
CID 58994734
4-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61187742
2-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 85472840
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
4-chloro-2-[(3,5-dibromophenyl)carbamoylamino]benzamide
CID 156854205
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108881068

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid (CID 11293246) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid?
The InChIKey is BNJQNYCKEWQMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N2O3/c17-9-1-2-11(13(26)27)12(6-9)25-14(28)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H,26,27)(H2,24,25,28).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid has a molecular weight of 426.70 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 11293246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).