1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

C13H16F4N2O2S — CID 111443278

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H16F4N2O2S/c1-7(11(6-20)22-2)18-12(21)19-10-4-3-8(14)5-9(10)13(15,16)17/h3-5,7,11,20H,6H2,1-2H3,(H2,18,19,21)
InChIKeyUVBVCPFKESGNAQ-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (PubChem CID 111443278) has the molecular formula C13H16F4N2O2S and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
PubChem CID111443278
Molecular FormulaC13H16F4N2O2S
Molecular Weight340.34 g/mol
Exact Mass340.09
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H16F4N2O2S/c1-7(11(6-20)22-2)18-12(21)19-10-4-3-8(14)5-9(10)13(15,16)17/h3-5,7,11,20H,6H2,1-2H3,(H2,18,19,21)
InChIKeyUVBVCPFKESGNAQ-UHFFFAOYSA-N
XLogP3.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
CID 96508128
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452646
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 59677530
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 68919039
5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
CID 97068927

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (CID 111443278) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is CSC(CO)C(C)NC(=O)Nc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The InChIKey is UVBVCPFKESGNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2S/c1-7(11(6-20)22-2)18-12(21)19-10-4-3-8(14)5-9(10)13(15,16)17/h3-5,7,11,20H,6H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea has a molecular weight of 340.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111443278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).