N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide

C18H19F3N4O3 — CID 120605377

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
SMILESNCc1cc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)13-8-12(11-22)9-15(10-13)24-17(26)2-1-7-23-14-3-5-16(6-4-14)25(27)28/h3-6,8-10,23H,1-2,7,11,22H2,(H,24,26)
InChIKeyWHXUAKUXZFZSMH-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.90
Rot. Bonds8

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide (PubChem CID 120605377) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
PubChem CID120605377
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
SMILESNCc1cc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)13-8-12(11-22)9-15(10-13)24-17(26)2-1-7-23-14-3-5-16(6-4-14)25(27)28/h3-6,8-10,23H,1-2,7,11,22H2,(H,24,26)
InChIKeyWHXUAKUXZFZSMH-UHFFFAOYSA-N
XLogP3.90
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
CID 3547370
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide
CID 120605051
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 120605375
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide (CID 120605377) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide is NCc1cc(NC(=O)CCCNc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide?
The InChIKey is WHXUAKUXZFZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)13-8-12(11-22)9-15(10-13)24-17(26)2-1-7-23-14-3-5-16(6-4-14)25(27)28/h3-6,8-10,23H,1-2,7,11,22H2,(H,24,26).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide has a molecular weight of 396.37 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 120605377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).