2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide

C16H14Cl3N3O3 — CID 4249750

IUPAC2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-12-6-8-13(9-7-12)22(24)25)21-14(23)10-11-4-2-1-3-5-11/h1-9,15,20H,10H2,(H,21,23)
InChIKeyOJYCRKQVGIMMPV-UHFFFAOYSA-N
MW402.67 g/mol
LogP4.06
Rot. Bonds6

About 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide

2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide (PubChem CID 4249750) has the molecular formula C16H14Cl3N3O3 and a molecular weight of 402.67 g/mol. Its IUPAC name is 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide
PubChem CID4249750
Molecular FormulaC16H14Cl3N3O3
Molecular Weight402.67 g/mol
Exact Mass401.01
IUPAC Name2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide
SMILESO=C(Cc1ccccc1)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-12-6-8-13(9-7-12)22(24)25)21-14(23)10-11-4-2-1-3-5-11/h1-9,15,20H,10H2,(H,21,23)
InChIKeyOJYCRKQVGIMMPV-UHFFFAOYSA-N
XLogP4.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea
CID 6605258
N-((3-Nitrophenyl)((phenylacetyl)amino)methyl)-2-phenylacetamide
CID 1352002
2-phenyl-N-(2,2,2-trichloro-1-(p-tolylamino)ethyl)acetamide
CID 4109111
4-chloro-N-{2,2,2-trichloro-1-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2829849
N-phenylacetyl-4-nitroaniline
CID 83173
2-methyl-N-{2,2,2-trichloro-1-[(4-nitrophenyl)amino]ethyl}propanamide
CID 3092644
3-chloro-N-{2,2,2-trichloro-1-[(4-nitrophenyl)amino]ethyl}benzamide
CID 3092661
3-methyl-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
CID 3093445
3-chloro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
CID 3093465
2-Nitro-N-(2,2,2-trichloro-1-m-tolylamino-ethyl)-benzamide
CID 3093621
2-methyl-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
CID 3537451
N-(1-anilino-2,2,2-trichloroethyl)-2-phenylacetamide
CID 4426325

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide (CID 4249750) is 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide is O=C(Cc1ccccc1)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide?
The InChIKey is OJYCRKQVGIMMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-12-6-8-13(9-7-12)22(24)25)21-14(23)10-11-4-2-1-3-5-11/h1-9,15,20H,10H2,(H,21,23).
What are the key properties of 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide?
2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide has a molecular weight of 402.67 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 4249750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).