3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C13H16F4N2O2 — CID 84598770

IUPAC3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCCc1ccc(NC(=O)N(C)CC(O)C(F)(F)F)cc1F
InChIInChI=1S/C13H16F4N2O2/c1-3-8-4-5-9(6-10(8)14)18-12(21)19(2)7-11(20)13(15,16)17/h4-6,11,20H,3,7H2,1-2H3,(H,18,21)
InChIKeyXFFGMUPIXFPCRQ-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.78
Rot. Bonds4

About 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 84598770) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID84598770
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCCc1ccc(NC(=O)N(C)CC(O)C(F)(F)F)cc1F
InChIInChI=1S/C13H16F4N2O2/c1-3-8-4-5-9(6-10(8)14)18-12(21)19(2)7-11(20)13(15,16)17/h4-6,11,20H,3,7H2,1-2H3,(H,18,21)
InChIKeyXFFGMUPIXFPCRQ-UHFFFAOYSA-N
XLogP2.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97333879
3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97333824
1-methyl-3-(3-pyrrolidin-1-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598426
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99581371
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
3-(4-chloro-3-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903939
3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859145
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183
3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598763

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 84598770) is 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is CCc1ccc(NC(=O)N(C)CC(O)C(F)(F)F)cc1F.
What is the InChIKey of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is XFFGMUPIXFPCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-3-8-4-5-9(6-10(8)14)18-12(21)19(2)7-11(20)13(15,16)17/h4-6,11,20H,3,7H2,1-2H3,(H,18,21).
What are the key properties of 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 308.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 84598770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).