1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea

C9H8ClF3N2O — CID 94863126

IUPAC1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClF3N2O/c10-6-1-3-7(4-2-6)15-8(16)14-5-9(11,12)13/h1-4H,5H2,(H2,14,15,16)
InChIKeyARAAJAXHDXYEAH-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.02
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 94863126) has the molecular formula C9H8ClF3N2O and a molecular weight of 252.62 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID94863126
Molecular FormulaC9H8ClF3N2O
Molecular Weight252.62 g/mol
Exact Mass252.03
IUPAC Name1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClF3N2O/c10-6-1-3-7(4-2-6)15-8(16)14-5-9(11,12)13/h1-4H,5H2,(H2,14,15,16)
InChIKeyARAAJAXHDXYEAH-UHFFFAOYSA-N
XLogP3.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47252527
1-(4-chloro-3-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463001
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
1-[4-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 61347612
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-(3,5-dichloro-4-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113457028
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylpentyl)urea
CID 113234927
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225
1-(4-hydroxy-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 86795263
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 94863126) is 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ARAAJAXHDXYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O/c10-6-1-3-7(4-2-6)15-8(16)14-5-9(11,12)13/h1-4H,5H2,(H2,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 252.62 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 94863126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).