1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C11H12ClF3N2O — CID 47134201

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClF3N2O/c1-7(8-3-2-4-9(12)5-8)17-10(18)16-6-11(13,14)15/h2-5,7H,6H2,1H3,(H2,16,17,18)
InChIKeyCCLJPKWBZRKXMJ-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.26
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47134201) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47134201
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClF3N2O/c1-7(8-3-2-4-9(12)5-8)17-10(18)16-6-11(13,14)15/h2-5,7H,6H2,1H3,(H2,16,17,18)
InChIKeyCCLJPKWBZRKXMJ-UHFFFAOYSA-N
XLogP3.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-(3-chlorophenyl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 51274319
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110909987
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337805
1-[1-(3-chlorophenyl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437923
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 51944325
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
4-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]-N-methylbenzamide
CID 134006337

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 47134201) is 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is CC(NC(=O)NCC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CCLJPKWBZRKXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c1-7(8-3-2-4-9(12)5-8)17-10(18)16-6-11(13,14)15/h2-5,7H,6H2,1H3,(H2,16,17,18).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 280.68 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47134201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).