N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide

C37H31F9N6O3 — CID 161358741

IUPACN-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(N)c(C(F)(F)F)c1.Cc1cc(NC(=O)c2c(F)cccc2F)ccc1N.Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C14H10F4N2O.C14H12F2N2O.C9H9F3N2O/c15-11-4-2-1-3-9(11)13(21)20-8-5-6-12(19)10(7-8)14(16,17)18;1-8-7-9(5-6-12(8)17)18-14(19)13-10(15)3-2-4-11(13)16;1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h1-7H,19H2,(H,20,21);2-7H,17H2,1H3,(H,18,19);2-4H,13H2,1H3,(H,14,15)
InChIKeyVOWTXCVKMCVKKZ-UHFFFAOYSA-N
MW778.68 g/mol
LogP9.03
Rot. Bonds5

About N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide

N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide (PubChem CID 161358741) has the molecular formula C37H31F9N6O3 and a molecular weight of 778.68 g/mol. Its IUPAC name is N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
PubChem CID161358741
Molecular FormulaC37H31F9N6O3
Molecular Weight778.68 g/mol
Exact Mass778.23
IUPAC NameN-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(N)c(C(F)(F)F)c1.Cc1cc(NC(=O)c2c(F)cccc2F)ccc1N.Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C14H10F4N2O.C14H12F2N2O.C9H9F3N2O/c15-11-4-2-1-3-9(11)13(21)20-8-5-6-12(19)10(7-8)14(16,17)18;1-8-7-9(5-6-12(8)17)18-14(19)13-10(15)3-2-4-11(13)16;1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h1-7H,19H2,(H,20,21);2-7H,17H2,1H3,(H,18,19);2-4H,13H2,1H3,(H,14,15)
InChIKeyVOWTXCVKMCVKKZ-UHFFFAOYSA-N
XLogP9.03
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.68
LogP ≤ 59.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
5-bromo-2-fluoro-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55765621
N-(4-bromo-3-methylphenyl)-2,6-difluorobenzamide
CID 2526988
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-6-methylpyridine-2-carboxamide
CID 55765678
5-bromo-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylfuran-2-carboxamide
CID 55776772
2-fluoro-N-[4-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]benzamide
CID 151067192
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55765460
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
2-fluoro-N-[4-[3-(3-methylphenyl)-2-oxopropyl]-3-(trifluoromethyl)phenyl]benzamide
CID 153093321
N-(5-acetamido-2-methylphenyl)-2-(trifluoromethyl)benzamide
CID 108796783
2-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 5163915
3-amino-N-(4-fluoro-3-methylphenyl)-2-methylbenzamide
CID 62811033

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The IUPAC name of N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide (CID 161358741) is N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide is CC(=O)Nc1ccc(N)c(C(F)(F)F)c1.Cc1cc(NC(=O)c2c(F)cccc2F)ccc1N.Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F.
What is the InChIKey of N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The InChIKey is VOWTXCVKMCVKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O.C14H12F2N2O.C9H9F3N2O/c15-11-4-2-1-3-9(11)13(21)20-8-5-6-12(19)10(7-8)14(16,17)18;1-8-7-9(5-6-12(8)17)18-14(19)13-10(15)3-2-4-11(13)16;1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h1-7H,19H2,(H,20,21);2-7H,17H2,1H3,(H,18,19);2-4H,13H2,1H3,(H,14,15).
What are the key properties of N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide has a molecular weight of 778.68 g/mol, XLogP of 9.03, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methylphenyl)-2,6-difluorobenzamide;N-[4-amino-3-(trifluoromethyl)phenyl]acetamide;N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 161358741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).