1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol

C13H17ClF3NOS — CID 111437022

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NOS/c1-12(19,8-20-2)7-18-6-9-3-4-11(14)10(5-9)13(15,16)17/h3-5,18-19H,6-8H2,1-2H3
InChIKeyIOKNJYCDBIHXQU-UHFFFAOYSA-N
MW327.80 g/mol
LogP3.56
Rot. Bonds6

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 111437022) has the molecular formula C13H17ClF3NOS and a molecular weight of 327.80 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID111437022
Molecular FormulaC13H17ClF3NOS
Molecular Weight327.80 g/mol
Exact Mass327.07
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NOS/c1-12(19,8-20-2)7-18-6-9-3-4-11(14)10(5-9)13(15,16)17/h3-5,18-19H,6-8H2,1-2H3
InChIKeyIOKNJYCDBIHXQU-UHFFFAOYSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437026
1-[(3,4-dichlorophenyl)methylamino]-2-methylbutan-2-ol
CID 63680596
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
CID 147285009
2-methyl-1-[(6-methyl-3-pyridinyl)methylamino]-3-methylsulfanylpropan-2-ol
CID 104755765
2-methyl-1-[(5-methyl-3-pyridinyl)methylamino]-3-methylsulfanylpropan-2-ol
CID 106247335
2-methyl-1-methylsulfanyl-3-[(4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 103682969
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol
CID 111437052
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol
CID 138516209

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 111437022) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is IOKNJYCDBIHXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NOS/c1-12(19,8-20-2)7-18-6-9-3-4-11(14)10(5-9)13(15,16)17/h3-5,18-19H,6-8H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 327.80 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 111437022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).