1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea

C15H14Cl3N3O — CID 1381267

IUPAC1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl3N3O/c16-15(17,18)13(19-11-7-3-1-4-8-11)21-14(22)20-12-9-5-2-6-10-12/h1-10,13,19H,(H2,20,21,22)/t13-/m1/s1
InChIKeyBFWJCNIFRZMZRO-CYBMUJFWSA-N
MW358.66 g/mol
LogP4.62
Rot. Bonds4

About 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea

1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea (PubChem CID 1381267) has the molecular formula C15H14Cl3N3O and a molecular weight of 358.66 g/mol. Its IUPAC name is 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
PubChem CID1381267
Molecular FormulaC15H14Cl3N3O
Molecular Weight358.66 g/mol
Exact Mass357.02
IUPAC Name1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl3N3O/c16-15(17,18)13(19-11-7-3-1-4-8-11)21-14(22)20-12-9-5-2-6-10-12/h1-10,13,19H,(H2,20,21,22)/t13-/m1/s1
InChIKeyBFWJCNIFRZMZRO-CYBMUJFWSA-N
XLogP4.62
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
CID 1106952
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
CID 3516475
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
2-chloro-2-(phenylcarbamoylamino)acetamide
CID 151303607
1-phenyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
CID 15438831
2,2-dichloro-N,N'-diphenylpropanediamide
CID 14712481
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
CID 1381271
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-(phenylcarbamoyl)sulfamoyl chloride
CID 22179270
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
CID 901830

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea?
The IUPAC name of 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea (CID 1381267) is 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea?
The canonical SMILES for 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea?
The InChIKey is BFWJCNIFRZMZRO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14Cl3N3O/c16-15(17,18)13(19-11-7-3-1-4-8-11)21-14(22)20-12-9-5-2-6-10-12/h1-10,13,19H,(H2,20,21,22)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea?
1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea has a molecular weight of 358.66 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea is sourced from PubChem (CID 1381267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).