3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol

C13H17F4NOS — CID 111440312

IUPAC3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NOS/c1-8(12(7-19)20-2)18-6-9-5-10(13(15,16)17)3-4-11(9)14/h3-5,8,12,18-19H,6-7H2,1-2H3
InChIKeyNPTKTLRSEVQSSG-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.05
Rot. Bonds6

About 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol

3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 111440312) has the molecular formula C13H17F4NOS and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID111440312
Molecular FormulaC13H17F4NOS
Molecular Weight311.34 g/mol
Exact Mass311.10
IUPAC Name3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NOS/c1-8(12(7-19)20-2)18-6-9-5-10(13(15,16)17)3-4-11(9)14/h3-5,8,12,18-19H,6-7H2,1-2H3
InChIKeyNPTKTLRSEVQSSG-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
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
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160629
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563013
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103799111
N-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 143092544
2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
CID 106160499
3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448600
3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103684950
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol (CID 111440312) is 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is NPTKTLRSEVQSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NOS/c1-8(12(7-19)20-2)18-6-9-5-10(13(15,16)17)3-4-11(9)14/h3-5,8,12,18-19H,6-7H2,1-2H3.
What are the key properties of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol?
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 311.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 111440312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).