4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine

C16H19F3N2S — CID 46986743

IUPAC4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine
SMILESCc1ccsc1CN(CCCC(F)(F)F)Cc1ccccn1
InChIInChI=1S/C16H19F3N2S/c1-13-6-10-22-15(13)12-21(9-4-7-16(17,18)19)11-14-5-2-3-8-20-14/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3
InChIKeyFQTDIEJBKFOZMQ-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.80
Rot. Bonds7

About 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine

4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine (PubChem CID 46986743) has the molecular formula C16H19F3N2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine
PubChem CID46986743
Molecular FormulaC16H19F3N2S
Molecular Weight328.40 g/mol
Exact Mass328.12
IUPAC Name4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine
SMILESCc1ccsc1CN(CCCC(F)(F)F)Cc1ccccn1
InChIInChI=1S/C16H19F3N2S/c1-13-6-10-22-15(13)12-21(9-4-7-16(17,18)19)11-14-5-2-3-8-20-14/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3
InChIKeyFQTDIEJBKFOZMQ-UHFFFAOYSA-N
XLogP4.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine (CID 46986743) is 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine is Cc1ccsc1CN(CCCC(F)(F)F)Cc1ccccn1.
What is the InChIKey of 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine?
The InChIKey is FQTDIEJBKFOZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2S/c1-13-6-10-22-15(13)12-21(9-4-7-16(17,18)19)11-14-5-2-3-8-20-14/h2-3,5-6,8,10H,4,7,9,11-12H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine?
4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine has a molecular weight of 328.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 46986743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).