N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

C17H14F6N4O — CID 11553181

IUPACN-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N=C(N)N
InChIInChI=1S/C17H14F6N4O/c1-8-2-3-12(7-13(8)27-15(24)25)26-14(28)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h2-7H,1H3,(H,26,28)(H4,24,25,27)
InChIKeyMNSFGOXAJUTTPN-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.19
Rot. Bonds3

About N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11553181) has the molecular formula C17H14F6N4O and a molecular weight of 404.31 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID11553181
Molecular FormulaC17H14F6N4O
Molecular Weight404.31 g/mol
Exact Mass404.11
IUPAC NameN-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N=C(N)N
InChIInChI=1S/C17H14F6N4O/c1-8-2-3-12(7-13(8)27-15(24)25)26-14(28)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h2-7H,1H3,(H,26,28)(H4,24,25,27)
InChIKeyMNSFGOXAJUTTPN-UHFFFAOYSA-N
XLogP4.19
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide
CID 11523522
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-(3-amino-4-methylphenyl)-3-hydroxy-5-(trifluoromethyl)benzamide
CID 143654172
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 122419174
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523144
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
N-[3-(carbamoylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822202

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide (CID 11553181) is N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N=C(N)N.
What is the InChIKey of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MNSFGOXAJUTTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O/c1-8-2-3-12(7-13(8)27-15(24)25)26-14(28)9-4-10(16(18,19)20)6-11(5-9)17(21,22)23/h2-7H,1H3,(H,26,28)(H4,24,25,27).
What are the key properties of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 404.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11553181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).