N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide

C10H9ClF3N3O2 — CID 67582144

IUPACN-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)NC(N)=NCl)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O2/c1-19-7-3-2-5(4-6(7)10(12,13)14)8(18)16-9(15)17-11/h2-4H,1H3,(H3,15,16,17,18)
InChIKeyOTJYBFWRFWWXMS-UHFFFAOYSA-N
MW295.65 g/mol
LogP1.91
Rot. Bonds2

About N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide

N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 67582144) has the molecular formula C10H9ClF3N3O2 and a molecular weight of 295.65 g/mol. Its IUPAC name is N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide
PubChem CID67582144
Molecular FormulaC10H9ClF3N3O2
Molecular Weight295.65 g/mol
Exact Mass295.03
IUPAC NameN-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)NC(N)=NCl)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O2/c1-19-7-3-2-5(4-6(7)10(12,13)14)8(18)16-9(15)17-11/h2-4H,1H3,(H3,15,16,17,18)
InChIKeyOTJYBFWRFWWXMS-UHFFFAOYSA-N
XLogP1.91
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 22435440
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92767350
4-methyl-3-(trifluoromethyl)benzohydrazide
CID 58139383

Frequently Asked Questions

What is the IUPAC name of N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide (CID 67582144) is N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)NC(N)=NCl)cc1C(F)(F)F.
What is the InChIKey of N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide?
The InChIKey is OTJYBFWRFWWXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O2/c1-19-7-3-2-5(4-6(7)10(12,13)14)8(18)16-9(15)17-11/h2-4H,1H3,(H3,15,16,17,18).
What are the key properties of N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide?
N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 295.65 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67582144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).