1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea

C15H13Cl4N3O — CID 1106952

IUPAC1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
SMILESO=C(Nc1ccccc1)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H13Cl4N3O/c16-10-6-8-12(9-7-10)20-13(15(17,18)19)22-14(23)21-11-4-2-1-3-5-11/h1-9,13,20H,(H2,21,22,23)/t13-/m0/s1
InChIKeyOHQKJBACPAUXFT-ZDUSSCGKSA-N
MW393.10 g/mol
LogP5.27
Rot. Bonds4

About 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea

1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea (PubChem CID 1106952) has the molecular formula C15H13Cl4N3O and a molecular weight of 393.10 g/mol. Its IUPAC name is 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
PubChem CID1106952
Molecular FormulaC15H13Cl4N3O
Molecular Weight393.10 g/mol
Exact Mass390.98
IUPAC Name1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
SMILESO=C(Nc1ccccc1)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H13Cl4N3O/c16-10-6-8-12(9-7-10)20-13(15(17,18)19)22-14(23)21-11-4-2-1-3-5-11/h1-9,13,20H,(H2,21,22,23)/t13-/m0/s1
InChIKeyOHQKJBACPAUXFT-ZDUSSCGKSA-N
XLogP5.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.10
LogP ≤ 55.27
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'}

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Related Compounds

1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
CID 1381267
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid
CID 67780916
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide
CID 34306906
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
CID 3516475
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea?
The IUPAC name of 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea (CID 1106952) is 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea?
The canonical SMILES for 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea is O=C(Nc1ccccc1)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea?
The InChIKey is OHQKJBACPAUXFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13Cl4N3O/c16-10-6-8-12(9-7-10)20-13(15(17,18)19)22-14(23)21-11-4-2-1-3-5-11/h1-9,13,20H,(H2,21,22,23)/t13-/m0/s1.
What are the key properties of 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea?
1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea has a molecular weight of 393.10 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea is sourced from PubChem (CID 1106952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).