1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea

C13H16F4N2O2S — CID 96508128

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
SMILESCS[C@@H](CO)[C@H](C)NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4N2O2S/c1-7(11(6-20)22-2)18-12(21)19-10-5-8(13(15,16)17)3-4-9(10)14/h3-5,7,11,20H,6H2,1-2H3,(H2,18,19,21)/t7-,11-/m0/s1
InChIKeyKVFYVFGEJRYFLQ-CPCISQLKSA-N
MW340.34 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea (PubChem CID 96508128) has the molecular formula C13H16F4N2O2S and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
PubChem CID96508128
Molecular FormulaC13H16F4N2O2S
Molecular Weight340.34 g/mol
Exact Mass340.09
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
SMILESCS[C@@H](CO)[C@H](C)NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4N2O2S/c1-7(11(6-20)22-2)18-12(21)19-10-5-8(13(15,16)17)3-4-9(10)14/h3-5,7,11,20H,6H2,1-2H3,(H2,18,19,21)/t7-,11-/m0/s1
InChIKeyKVFYVFGEJRYFLQ-CPCISQLKSA-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-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111443278
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
CID 111440312
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103799111
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745
N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
CID 110930863
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
4-chloro-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798690
2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037558

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea (CID 96508128) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea is CS[C@@H](CO)[C@H](C)NC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea?
The InChIKey is KVFYVFGEJRYFLQ-CPCISQLKSA-N. The full InChI is InChI=1S/C13H16F4N2O2S/c1-7(11(6-20)22-2)18-12(21)19-10-5-8(13(15,16)17)3-4-9(10)14/h3-5,7,11,20H,6H2,1-2H3,(H2,18,19,21)/t7-,11-/m0/s1.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-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-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea is sourced from PubChem (CID 96508128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).