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

C13H11ClF3NS — CID 29040732

IUPAC2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C13H11ClF3NS/c1-8-2-4-10(19-8)7-18-12-6-9(13(15,16)17)3-5-11(12)14/h2-6,18H,7H2,1H3
InChIKeyKSOROQYJTOCIIY-UHFFFAOYSA-N
MW305.75 g/mol
LogP5.34
Rot. Bonds3

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

2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 29040732) has the molecular formula C13H11ClF3NS and a molecular weight of 305.75 g/mol. Its IUPAC name is 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID29040732
Molecular FormulaC13H11ClF3NS
Molecular Weight305.75 g/mol
Exact Mass305.03
IUPAC Name2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C13H11ClF3NS/c1-8-2-4-10(19-8)7-18-12-6-9(13(15,16)17)3-5-11(12)14/h2-6,18H,7H2,1H3
InChIKeyKSOROQYJTOCIIY-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.75
LogP ≤ 55.34
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-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 29040732) is 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is Cc1ccc(CNc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is KSOROQYJTOCIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NS/c1-8-2-4-10(19-8)7-18-12-6-9(13(15,16)17)3-5-11(12)14/h2-6,18H,7H2,1H3.
What are the key properties of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 305.75 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 29040732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).