N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine

C13H16F3NS — CID 62048945

IUPACN-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
SMILESFC(F)(F)c1ccccc1CNC1CCSCC1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)12-4-2-1-3-10(12)9-17-11-5-7-18-8-6-11/h1-4,11,17H,5-9H2
InChIKeyJDFAMZPLNYDKJI-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.69
Rot. Bonds3

About N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine

N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine (PubChem CID 62048945) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
PubChem CID62048945
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
SMILESFC(F)(F)c1ccccc1CNC1CCSCC1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)12-4-2-1-3-10(12)9-17-11-5-7-18-8-6-11/h1-4,11,17H,5-9H2
InChIKeyJDFAMZPLNYDKJI-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

2-[(thian-4-ylamino)methyl]phenol
CID 115603400
N-[2-(trifluoromethyl)phenyl]thian-4-amine
CID 43511244
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CID 68941723
N-[[2-(methoxymethyl)phenyl]methyl]thian-4-amine
CID 60743823
N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
CID 60699978
1-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
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1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 61171918
2,3-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentan-1-amine
CID 64909083
N-[[2-(trifluoromethyl)phenyl]methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79899877
N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66191658
2-[[2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carbonitrile
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N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 83307890

Frequently Asked Questions

What is the IUPAC name of N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The IUPAC name of N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine (CID 62048945) is N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine.
What is the SMILES notation for N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The canonical SMILES for N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine is FC(F)(F)c1ccccc1CNC1CCSCC1.
What is the InChIKey of N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The InChIKey is JDFAMZPLNYDKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c14-13(15,16)12-4-2-1-3-10(12)9-17-11-5-7-18-8-6-11/h1-4,11,17H,5-9H2.
What are the key properties of N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-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-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine is sourced from PubChem (CID 62048945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).