3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

C12H13F5N2O — CID 122563775

IUPAC3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)N(C)CC(F)(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F5N2O/c1-7(8-3-9(13)5-10(14)4-8)18-11(20)19(2)6-12(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,20)
InChIKeyPZSDXGGZWQEQPO-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.23
Rot. Bonds3

About 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 122563775) has the molecular formula C12H13F5N2O and a molecular weight of 296.24 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID122563775
Molecular FormulaC12H13F5N2O
Molecular Weight296.24 g/mol
Exact Mass296.09
IUPAC Name3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)N(C)CC(F)(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F5N2O/c1-7(8-3-9(13)5-10(14)4-8)18-11(20)19(2)6-12(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,20)
InChIKeyPZSDXGGZWQEQPO-UHFFFAOYSA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
N-[(1S)-1-(3,5-difluorophenyl)ethyl]prop-2-enamide
CID 167781770
N-[1-(3,5-difluorophenyl)ethyl]pentanamide
CID 141128991
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
3-[1-(4-chlorophenyl)ethyl]-1-ethyl-1-methylurea
CID 115603907
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 99935705
3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 90317680
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-methylpentan-3-amine
CID 134331308

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (CID 122563775) is 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is CC(NC(=O)N(C)CC(F)(F)F)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is PZSDXGGZWQEQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O/c1-7(8-3-9(13)5-10(14)4-8)18-11(20)19(2)6-12(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,20).
What are the key properties of 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 296.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluorophenyl)ethyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 122563775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).