1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea

C9H8Cl4N2O2 — CID 163171091

IUPAC1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea
SMILESO=C(Nc1ccccc1Cl)N[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl4N2O2/c10-5-3-1-2-4-6(5)14-8(17)15-7(16)9(11,12)13/h1-4,7,16H,(H2,14,15,17)/t7-/m0/s1
InChIKeyVKITWDMZXOQWNC-ZETCQYMHSA-N
MW317.99 g/mol
LogP3.15
Rot. Bonds2

About 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea

1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea (PubChem CID 163171091) has the molecular formula C9H8Cl4N2O2 and a molecular weight of 317.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea
PubChem CID163171091
Molecular FormulaC9H8Cl4N2O2
Molecular Weight317.99 g/mol
Exact Mass315.93
IUPAC Name1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea
SMILESO=C(Nc1ccccc1Cl)N[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl4N2O2/c10-5-3-1-2-4-6(5)14-8(17)15-7(16)9(11,12)13/h1-4,7,16H,(H2,14,15,17)/t7-/m0/s1
InChIKeyVKITWDMZXOQWNC-ZETCQYMHSA-N
XLogP3.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.99
LogP ≤ 53.15
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-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
1-(2-chlorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376614
(2S)-2-[(2-chlorophenyl)carbamoylamino]-2-phenylacetic acid
CID 104897065
2-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 3574843
methyl (2S)-2-[(2-chlorophenyl)carbamoylamino]propanoate
CID 940051
1-(2-chlorophenyl)-3-(3-hydroxy-2-methylbutan-2-yl)urea
CID 113342006
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2-chlorophenyl)urea
CID 61124006
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea (CID 163171091) is 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea is O=C(Nc1ccccc1Cl)N[C@@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea?
The InChIKey is VKITWDMZXOQWNC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8Cl4N2O2/c10-5-3-1-2-4-6(5)14-8(17)15-7(16)9(11,12)13/h1-4,7,16H,(H2,14,15,17)/t7-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea?
1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea has a molecular weight of 317.99 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]urea is sourced from PubChem (CID 163171091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).