N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide

C11H12Cl3N3O — CID 171150945

IUPACN-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
SMILESCC(N)=NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3N3O/c1-7(15)16-10(11(12,13)14)17-9(18)8-5-3-2-4-6-8/h2-6,10H,1H3,(H2,15,16)(H,17,18)
InChIKeyBWMHQENWQSGKCG-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.49
Rot. Bonds3

About N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide

N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide (PubChem CID 171150945) has the molecular formula C11H12Cl3N3O and a molecular weight of 308.60 g/mol. Its IUPAC name is N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
PubChem CID171150945
Molecular FormulaC11H12Cl3N3O
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC NameN-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
SMILESCC(N)=NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3N3O/c1-7(15)16-10(11(12,13)14)17-9(18)8-5-3-2-4-6-8/h2-6,10H,1H3,(H2,15,16)(H,17,18)
InChIKeyBWMHQENWQSGKCG-UHFFFAOYSA-N
XLogP2.49
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 4173727
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-(1-amino-2,2-dimethylpropyl)benzamide;hydrochloride
CID 18770587
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
CID 2252685
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
(2R)-2-amino-2-benzamidoacetic acid
CID 86334519
N-(1-chloropropan-2-yl)benzamide
CID 3683093
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide?
The IUPAC name of N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide (CID 171150945) is N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide.
What is the SMILES notation for N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide?
The canonical SMILES for N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide is CC(N)=NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide?
The InChIKey is BWMHQENWQSGKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3N3O/c1-7(15)16-10(11(12,13)14)17-9(18)8-5-3-2-4-6-8/h2-6,10H,1H3,(H2,15,16)(H,17,18).
What are the key properties of N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide?
N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide has a molecular weight of 308.60 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide is sourced from PubChem (CID 171150945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).