4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

C16H20F3N3O — CID 134188879

IUPAC4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc(N)c1/C=N/CC1CCC1
InChIInChI=1S/C16H20F3N3O/c1-10-12(15(23)22-9-16(17,18)19)5-6-14(20)13(10)8-21-7-11-3-2-4-11/h5-6,8,11H,2-4,7,9,20H2,1H3,(H,22,23)/b21-8+
InChIKeyUOPMXTBWPIMTFH-ODCIPOBUSA-N
MW327.35 g/mol
LogP3.09
Rot. Bonds5

About 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 134188879) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID134188879
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc(N)c1/C=N/CC1CCC1
InChIInChI=1S/C16H20F3N3O/c1-10-12(15(23)22-9-16(17,18)19)5-6-14(20)13(10)8-21-7-11-3-2-4-11/h5-6,8,11H,2-4,7,9,20H2,1H3,(H,22,23)/b21-8+
InChIKeyUOPMXTBWPIMTFH-ODCIPOBUSA-N
XLogP3.09
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-3H-pyridin-5-yl)methylamino]-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
CID 24916855
N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
CID 20824786
4-amino-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61834877
4-amino-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide
CID 62155065
4-amino-N-ethyl-3-(trifluoromethyl)benzamide
CID 62155200
4-Amino-N-isopropyl-3-trifluoromethyl-benzamide
CID 62155533
4-amino-N-ethyl-2-(trifluoromethyl)benzamide
CID 70248901
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[(2-oxo-3H-pyridin-5-yl)methylamino]benzamide
CID 91044468
4-amino-3-ethanimidoyl-N-[1-(2-fluorophenyl)-3-methylbutyl]benzamide
CID 123378129
4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide
CID 123532551
4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-lambda4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide
CID 123596651
4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 123962877

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 134188879) is 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1c(C(=O)NCC(F)(F)F)ccc(N)c1/C=N/CC1CCC1.
What is the InChIKey of 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UOPMXTBWPIMTFH-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-10-12(15(23)22-9-16(17,18)19)5-6-14(20)13(10)8-21-7-11-3-2-4-11/h5-6,8,11H,2-4,7,9,20H2,1H3,(H,22,23)/b21-8+.
What are the key properties of 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 327.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclobutylmethyliminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 134188879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).