N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine

C12H13ClF3NS — CID 79942240

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine
SMILESCC1CC(Nc2ccc(Cl)cc2C(F)(F)F)CS1
InChIInChI=1S/C12H13ClF3NS/c1-7-4-9(6-18-7)17-11-3-2-8(13)5-10(11)12(14,15)16/h2-3,5,7,9,17H,4,6H2,1H3
InChIKeyJKUGGLBZTJJMCN-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.66
Rot. Bonds2

About N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine

N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine (PubChem CID 79942240) has the molecular formula C12H13ClF3NS and a molecular weight of 295.76 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine
PubChem CID79942240
Molecular FormulaC12H13ClF3NS
Molecular Weight295.76 g/mol
Exact Mass295.04
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine
SMILESCC1CC(Nc2ccc(Cl)cc2C(F)(F)F)CS1
InChIInChI=1S/C12H13ClF3NS/c1-7-4-9(6-18-7)17-11-3-2-8(13)5-10(11)12(14,15)16/h2-3,5,7,9,17H,4,6H2,1H3
InChIKeyJKUGGLBZTJJMCN-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dichlorophenyl)-5-methylthiolan-3-amine
CID 79942146
N-(5-chloro-2-methoxyphenyl)-5-methylthiolan-3-amine
CID 79941779
5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine
CID 79941681
N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79951099
N-(5-bromo-2-chlorophenyl)-5-methylthiolan-3-amine
CID 79949965
N-(5-fluoro-2-methylphenyl)-5-methylthiolan-3-amine
CID 79942337
5-methyl-N-(3,4,5-trifluorophenyl)thiolan-3-amine
CID 79949375
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79901887
4-chloro-2-fluoro-N-(3-methylcyclobutyl)aniline
CID 103561326
2,6-dichloro-4-[(5-methylthiolan-3-yl)amino]phenol
CID 107678851
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 83153285
1-N'-[4-chloro-2-(trifluoromethyl)phenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 108970756

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine (CID 79942240) is N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine is CC1CC(Nc2ccc(Cl)cc2C(F)(F)F)CS1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine?
The InChIKey is JKUGGLBZTJJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NS/c1-7-4-9(6-18-7)17-11-3-2-8(13)5-10(11)12(14,15)16/h2-3,5,7,9,17H,4,6H2,1H3.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine?
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine has a molecular weight of 295.76 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylthiolan-3-amine is sourced from PubChem (CID 79942240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).