4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride

C27H28ClF6N3O2 — CID 158286251

IUPAC4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESC=CC(C)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.C=CC(C)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O.C13H12ClF3O/c1-4-7(2)9-5-8(3)10(12(21)20-13(18)19)6-11(9)14(15,16)17;1-4-7(2)9-5-8(3)10(12(14)18)6-11(9)13(15,16)17/h4-7H,1H2,2-3H3,(H4,18,19,20,21);4-7H,1H2,2-3H3
InChIKeyGKUVPGOSZWKHNW-UHFFFAOYSA-N
MW575.98 g/mol
LogP7.40
Rot. Bonds6

About 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride

4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 158286251) has the molecular formula C27H28ClF6N3O2 and a molecular weight of 575.98 g/mol. Its IUPAC name is 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID158286251
Molecular FormulaC27H28ClF6N3O2
Molecular Weight575.98 g/mol
Exact Mass575.18
IUPAC Name4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESC=CC(C)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.C=CC(C)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O.C13H12ClF3O/c1-4-7(2)9-5-8(3)10(12(21)20-13(18)19)6-11(9)14(15,16)17;1-4-7(2)9-5-8(3)10(12(14)18)6-11(9)13(15,16)17/h4-7H,1H2,2-3H3,(H4,18,19,20,21);4-7H,1H2,2-3H3
InChIKeyGKUVPGOSZWKHNW-UHFFFAOYSA-N
XLogP7.40
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
CID 18925751
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158201155
N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 160764676
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 160696895
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
CID 18925745
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891
4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 19688211
N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
CID 162175832

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride (CID 158286251) is 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride is C=CC(C)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.C=CC(C)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is GKUVPGOSZWKHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O.C13H12ClF3O/c1-4-7(2)9-5-8(3)10(12(21)20-13(18)19)6-11(9)14(15,16)17;1-4-7(2)9-5-8(3)10(12(14)18)6-11(9)13(15,16)17/h4-7H,1H2,2-3H3,(H4,18,19,20,21);4-7H,1H2,2-3H3.
What are the key properties of 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 575.98 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 158286251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).