N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine

C13H16F3NS — CID 62880283

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
SMILESFC(F)(F)c1ccc(CNC2CCCSC2)cc1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)11-5-3-10(4-6-11)8-17-12-2-1-7-18-9-12/h3-6,12,17H,1-2,7-9H2
InChIKeyJDZUYSYGAUHUIS-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.69
Rot. Bonds3

About N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine

N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine (PubChem CID 62880283) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
PubChem CID62880283
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
SMILESFC(F)(F)c1ccc(CNC2CCCSC2)cc1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)11-5-3-10(4-6-11)8-17-12-2-1-7-18-9-12/h3-6,12,17H,1-2,7-9H2
InChIKeyJDZUYSYGAUHUIS-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
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N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
CID 107342517
N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
CID 62872906
2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 86787594
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 79740953

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine (CID 62880283) is N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine is FC(F)(F)c1ccc(CNC2CCCSC2)cc1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine?
The InChIKey is JDZUYSYGAUHUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c14-13(15,16)11-5-3-10(4-6-11)8-17-12-2-1-7-18-9-12/h3-6,12,17H,1-2,7-9H2.
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine?
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine has a molecular weight of 275.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine is sourced from PubChem (CID 62880283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).