N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide

C18H14Cl10N4O2 — CID 88701776

IUPACN-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide
SMILESO=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/2C9H7Cl5N2O/c2*10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h2*1-4,8,16H,(H,15,17)
InChIKeySVFAWYHUELGZGA-UHFFFAOYSA-N
MW672.87 g/mol
LogP7.70
Rot. Bonds8

About N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide

N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide (PubChem CID 88701776) has the molecular formula C18H14Cl10N4O2 and a molecular weight of 672.87 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide
PubChem CID88701776
Molecular FormulaC18H14Cl10N4O2
Molecular Weight672.87 g/mol
Exact Mass667.80
IUPAC NameN-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide
SMILESO=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/2C9H7Cl5N2O/c2*10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h2*1-4,8,16H,(H,15,17)
InChIKeySVFAWYHUELGZGA-UHFFFAOYSA-N
XLogP7.70
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134118036
3,4-dichloro-N-[1-(3,4-dichloroanilino)-2,2,2-trifluoroethyl]benzamide
CID 134122685
N-(3,4-dichlorophenyl)hydroxylamine;N-(2,2,2-trichloroethyl)formamide
CID 159594443
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
3,4-dichloro-N-methylaniline;N-phenylformamide
CID 178016715
3-(3,4-dichloroanilino)-2-methylbutan-2-ol
CID 65333174
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
CID 2306999
(2R)-2-(3,4-dichloroanilino)propanoate
CID 7855671
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide
CID 155694086

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide?
The IUPAC name of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide (CID 88701776) is N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide is O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide?
The InChIKey is SVFAWYHUELGZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7Cl5N2O/c2*10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h2*1-4,8,16H,(H,15,17).
What are the key properties of N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide?
N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide has a molecular weight of 672.87 g/mol, XLogP of 7.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide is sourced from PubChem (CID 88701776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).