2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline

C14H13ClF3NS — CID 28950871

IUPAC2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCCc1ccc(CNc2c(Cl)cccc2C(F)(F)F)s1
InChIInChI=1S/C14H13ClF3NS/c1-2-9-6-7-10(20-9)8-19-13-11(14(16,17)18)4-3-5-12(13)15/h3-7,19H,2,8H2,1H3
InChIKeyHMRAVXBUNMYPNJ-UHFFFAOYSA-N
MW319.78 g/mol
LogP5.59
Rot. Bonds4

About 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline

2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline (PubChem CID 28950871) has the molecular formula C14H13ClF3NS and a molecular weight of 319.78 g/mol. Its IUPAC name is 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
PubChem CID28950871
Molecular FormulaC14H13ClF3NS
Molecular Weight319.78 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCCc1ccc(CNc2c(Cl)cccc2C(F)(F)F)s1
InChIInChI=1S/C14H13ClF3NS/c1-2-9-6-7-10(20-9)8-19-13-11(14(16,17)18)4-3-5-12(13)15/h3-7,19H,2,8H2,1H3
InChIKeyHMRAVXBUNMYPNJ-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline (CID 28950871) is 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline is CCc1ccc(CNc2c(Cl)cccc2C(F)(F)F)s1.
What is the InChIKey of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline?
The InChIKey is HMRAVXBUNMYPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NS/c1-2-9-6-7-10(20-9)8-19-13-11(14(16,17)18)4-3-5-12(13)15/h3-7,19H,2,8H2,1H3.
What are the key properties of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline?
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline has a molecular weight of 319.78 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline is sourced from PubChem (CID 28950871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).