N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine

C14H18F3NS — CID 102757902

IUPACN-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1C)C1CCSC1
InChIInChI=1S/C14H18F3NS/c1-9-7-11(14(15,16)17)3-4-12(9)13(18-2)10-5-6-19-8-10/h3-4,7,10,13,18H,5-6,8H2,1-2H3
InChIKeyDYRLAKYVLMZAQU-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.03
Rot. Bonds3

About N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine

N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine (PubChem CID 102757902) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine
PubChem CID102757902
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1C)C1CCSC1
InChIInChI=1S/C14H18F3NS/c1-9-7-11(14(15,16)17)3-4-12(9)13(18-2)10-5-6-19-8-10/h3-4,7,10,13,18H,5-6,8H2,1-2H3
InChIKeyDYRLAKYVLMZAQU-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102753668
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine
CID 102757909
1-(2,4-difluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105143702
1-(3,4-dimethylphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105140321
1-(2,2-dimethylcyclopentyl)-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 107191625
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105167402
1-(2-methoxyphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105499558
1-(2,6-difluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105149389
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclobutyl-N-methylmethanamine
CID 105049563
3-cyclopentyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-amine
CID 102757776
cyclobutyl-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102751758
1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 79965770

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine (CID 102757902) is N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine is CNC(c1ccc(C(F)(F)F)cc1C)C1CCSC1.
What is the InChIKey of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is DYRLAKYVLMZAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-9-7-11(14(15,16)17)3-4-12(9)13(18-2)10-5-6-19-8-10/h3-4,7,10,13,18H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine?
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 289.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 102757902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).