N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine

C42H37F4N9O8 — CID 171923702

IUPACN-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1N.N#Cc1cc(N)ccc1NC(=O)C(F)(F)F.Nc1ccc(NC(=O)c2ccccc2F)c(C(=O)O)c1.Nc1ccc(NC(=O)c2ccco2)c(C(=O)O)c1
InChIInChI=1S/C14H11FN2O3.C12H10N2O4.C9H6F3N3O.C7H10N2/c15-11-4-2-1-3-9(11)13(18)17-12-6-5-8(16)7-10(12)14(19)20;13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10;10-9(11,12)8(16)15-7-2-1-6(14)3-5(7)4-13;1-5-4-6(8)2-3-7(5)9/h1-7H,16H2,(H,17,18)(H,19,20);1-6H,13H2,(H,14,15)(H,16,17);1-3H,14H2,(H,15,16);2-4H,8-9H2,1H3
InChIKeyBVZKWNVDDPHXOB-UHFFFAOYSA-N
MW871.80 g/mol
LogP6.97
Rot. Bonds7

About N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine

N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine (PubChem CID 171923702) has the molecular formula C42H37F4N9O8 and a molecular weight of 871.80 g/mol. Its IUPAC name is N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine.

Molecular Properties

Compound NameN-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine
PubChem CID171923702
Molecular FormulaC42H37F4N9O8
Molecular Weight871.80 g/mol
Exact Mass871.27
IUPAC NameN-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1N.N#Cc1cc(N)ccc1NC(=O)C(F)(F)F.Nc1ccc(NC(=O)c2ccccc2F)c(C(=O)O)c1.Nc1ccc(NC(=O)c2ccco2)c(C(=O)O)c1
InChIInChI=1S/C14H11FN2O3.C12H10N2O4.C9H6F3N3O.C7H10N2/c15-11-4-2-1-3-9(11)13(18)17-12-6-5-8(16)7-10(12)14(19)20;13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10;10-9(11,12)8(16)15-7-2-1-6(14)3-5(7)4-13;1-5-4-6(8)2-3-7(5)9/h1-7H,16H2,(H,17,18)(H,19,20);1-6H,13H2,(H,14,15)(H,16,17);1-3H,14H2,(H,15,16);2-4H,8-9H2,1H3
InChIKeyBVZKWNVDDPHXOB-UHFFFAOYSA-N
XLogP6.97
TPSA328.93 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.80
LogP ≤ 56.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine with MolForge

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Related Compounds

2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide
CID 172728395
N-[2-cyano-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 115911287
2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 161450326
3-amino-4-(furan-2-carbonylamino)benzoic acid
CID 63117282
5-amino-2-[(3-methylfuran-2-carbonyl)amino]benzoic acid
CID 63115795
5-chloro-2-(furan-2-carbonylamino)benzoic acid
CID 16777457
N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 158719874
N-(4-amino-2-cyanophenyl)-5-methylfuran-3-carboxamide
CID 114818637
5-amino-N-(2-cyano-4-fluorophenyl)-2-methoxybenzamide
CID 82013560
5-amino-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 63115639
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
5-amino-2-fluoro-N-(2-fluorophenyl)benzamide
CID 43510738

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine?
The IUPAC name of N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine (CID 171923702) is N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine.
What is the SMILES notation for N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine?
The canonical SMILES for N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine is Cc1cc(N)ccc1N.N#Cc1cc(N)ccc1NC(=O)C(F)(F)F.Nc1ccc(NC(=O)c2ccccc2F)c(C(=O)O)c1.Nc1ccc(NC(=O)c2ccco2)c(C(=O)O)c1.
What is the InChIKey of N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine?
The InChIKey is BVZKWNVDDPHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3.C12H10N2O4.C9H6F3N3O.C7H10N2/c15-11-4-2-1-3-9(11)13(18)17-12-6-5-8(16)7-10(12)14(19)20;13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10;10-9(11,12)8(16)15-7-2-1-6(14)3-5(7)4-13;1-5-4-6(8)2-3-7(5)9/h1-7H,16H2,(H,17,18)(H,19,20);1-6H,13H2,(H,14,15)(H,16,17);1-3H,14H2,(H,15,16);2-4H,8-9H2,1H3.
What are the key properties of N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine?
N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine has a molecular weight of 871.80 g/mol, XLogP of 6.97, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine is sourced from PubChem (CID 171923702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).