3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline

C17H16F3NS — CID 144837855

IUPAC3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline
SMILESCNc1cccc(C2CC2)c1/C=C/c1ccc(C(F)(F)F)s1
InChIInChI=1S/C17H16F3NS/c1-21-15-4-2-3-13(11-5-6-11)14(15)9-7-12-8-10-16(22-12)17(18,19)20/h2-4,7-11,21H,5-6H2,1H3/b9-7+
InChIKeyCOQZGKFVOLTDPT-VQHVLOKHSA-N
MW323.38 g/mol
LogP5.86
Rot. Bonds4

About 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline

3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline (PubChem CID 144837855) has the molecular formula C17H16F3NS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline
PubChem CID144837855
Molecular FormulaC17H16F3NS
Molecular Weight323.38 g/mol
Exact Mass323.10
IUPAC Name3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline
SMILESCNc1cccc(C2CC2)c1/C=C/c1ccc(C(F)(F)F)s1
InChIInChI=1S/C17H16F3NS/c1-21-15-4-2-3-13(11-5-6-11)14(15)9-7-12-8-10-16(22-12)17(18,19)20/h2-4,7-11,21H,5-6H2,1H3/b9-7+
InChIKeyCOQZGKFVOLTDPT-VQHVLOKHSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.38
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline?
The IUPAC name of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline (CID 144837855) is 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline.
What is the SMILES notation for 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline?
The canonical SMILES for 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline is CNc1cccc(C2CC2)c1/C=C/c1ccc(C(F)(F)F)s1.
What is the InChIKey of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline?
The InChIKey is COQZGKFVOLTDPT-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16F3NS/c1-21-15-4-2-3-13(11-5-6-11)14(15)9-7-12-8-10-16(22-12)17(18,19)20/h2-4,7-11,21H,5-6H2,1H3/b9-7+.
What are the key properties of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline?
3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline has a molecular weight of 323.38 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline is sourced from PubChem (CID 144837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).