2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid

C16H10Cl2F3NO3 — CID 157035842

IUPAC2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H10Cl2F3NO3/c17-11-5-9(6-12(18)13(11)15(24)25)14(23)22-7-8-2-1-3-10(4-8)16(19,20)21/h1-6H,7H2,(H,22,23)(H,24,25)
InChIKeyJYQFMMWGCGTEGP-UHFFFAOYSA-N
MW392.16 g/mol
LogP4.64
Rot. Bonds4

About 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid

2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid (PubChem CID 157035842) has the molecular formula C16H10Cl2F3NO3 and a molecular weight of 392.16 g/mol. Its IUPAC name is 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid
PubChem CID157035842
Molecular FormulaC16H10Cl2F3NO3
Molecular Weight392.16 g/mol
Exact Mass391.00
IUPAC Name2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H10Cl2F3NO3/c17-11-5-9(6-12(18)13(11)15(24)25)14(23)22-7-8-2-1-3-10(4-8)16(19,20)21/h1-6H,7H2,(H,22,23)(H,24,25)
InChIKeyJYQFMMWGCGTEGP-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid (CID 157035842) is 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)c(C(=O)O)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is JYQFMMWGCGTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO3/c17-11-5-9(6-12(18)13(11)15(24)25)14(23)22-7-8-2-1-3-10(4-8)16(19,20)21/h1-6H,7H2,(H,22,23)(H,24,25).
What are the key properties of 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid?
2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 392.16 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 157035842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).