3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine

C17H14F3NOS — CID 68563850

IUPAC3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine
SMILESCc1c(NCc2ccc(OC(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C17H14F3NOS/c1-11-14-4-2-3-5-15(14)23-16(11)21-10-12-6-8-13(9-7-12)22-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyUKZVJTBGOVVJBX-UHFFFAOYSA-N
MW337.37 g/mol
LogP5.72
Rot. Bonds4

About 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine

3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine (PubChem CID 68563850) has the molecular formula C17H14F3NOS and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine
PubChem CID68563850
Molecular FormulaC17H14F3NOS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine
SMILESCc1c(NCc2ccc(OC(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C17H14F3NOS/c1-11-14-4-2-3-5-15(14)23-16(11)21-10-12-6-8-13(9-7-12)22-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyUKZVJTBGOVVJBX-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine?
The IUPAC name of 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine (CID 68563850) is 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine.
What is the SMILES notation for 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine?
The canonical SMILES for 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine is Cc1c(NCc2ccc(OC(F)(F)F)cc2)sc2ccccc12.
What is the InChIKey of 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine?
The InChIKey is UKZVJTBGOVVJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NOS/c1-11-14-4-2-3-5-15(14)23-16(11)21-10-12-6-8-13(9-7-12)22-17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine?
3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine has a molecular weight of 337.37 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophen-2-amine is sourced from PubChem (CID 68563850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).