N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

C14H19F3N2S — CID 102710043

IUPACN-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
SMILESCCNC(c1cnccc1C(F)(F)F)C1(C)CCCS1
InChIInChI=1S/C14H19F3N2S/c1-3-19-12(13(2)6-4-8-20-13)10-9-18-7-5-11(10)14(15,16)17/h5,7,9,12,19H,3-4,6,8H2,1-2H3
InChIKeyAQEAPUPTSQWWCW-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.04
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (PubChem CID 102710043) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
PubChem CID102710043
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC NameN-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
SMILESCCNC(c1cnccc1C(F)(F)F)C1(C)CCCS1
InChIInChI=1S/C14H19F3N2S/c1-3-19-12(13(2)6-4-8-20-13)10-9-18-7-5-11(10)14(15,16)17/h5,7,9,12,19H,3-4,6,8H2,1-2H3
InChIKeyAQEAPUPTSQWWCW-UHFFFAOYSA-N
XLogP4.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methyloxan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 102708424
N-methyl-1-(1-methylcyclohexyl)-1-[4-(trifluoromethyl)-3-pyridinyl]methanamine
CID 106830738
N-[(2,2-dimethylcyclopentyl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 107191602
N-[(2-methylpyrazol-3-yl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105148565
N-methyl-1-(2-methyloxan-2-yl)-1-[4-(trifluoromethyl)-3-pyridinyl]methanamine
CID 102708423
N-[(2-methylcyclopropyl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 102708274
N-[(1-methylpyrazol-3-yl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103134725
N,2-diethyl-2-methoxy-1-[4-(trifluoromethyl)-3-pyridinyl]butan-1-amine
CID 102708571
N-ethyl-2-methoxy-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
CID 102708349
N-[(3-methoxy-2-pyridinyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 114054541
N-[(3-fluoro-4-pyridinyl)-(1-methylcyclopentyl)methyl]ethanamine
CID 105038430
N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103524435

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (CID 102710043) is N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is CCNC(c1cnccc1C(F)(F)F)C1(C)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is AQEAPUPTSQWWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-3-19-12(13(2)6-4-8-20-13)10-9-18-7-5-11(10)14(15,16)17/h5,7,9,12,19H,3-4,6,8H2,1-2H3.
What are the key properties of N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?
N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 304.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 102710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).