4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline

C14H13ClF3NS — CID 63990811

IUPAC4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1ccsc1C(C)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3NS/c1-8-5-6-20-13(8)9(2)19-12-4-3-10(15)7-11(12)14(16,17)18/h3-7,9,19H,1-2H3
InChIKeyKBESBCHKXBMIDL-UHFFFAOYSA-N
MW319.78 g/mol
LogP5.90
Rot. Bonds3

About 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline

4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 63990811) has the molecular formula C14H13ClF3NS and a molecular weight of 319.78 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID63990811
Molecular FormulaC14H13ClF3NS
Molecular Weight319.78 g/mol
Exact Mass319.04
IUPAC Name4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1ccsc1C(C)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3NS/c1-8-5-6-20-13(8)9(2)19-12-4-3-10(15)7-11(12)14(16,17)18/h3-7,9,19H,1-2H3
InChIKeyKBESBCHKXBMIDL-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.78
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-N,1-N-dimethyl-2-N-[1-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 63992277
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993191
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 83077042
4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
CID 43760260
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
5-fluoro-2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993598
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
N-[1-(3-bromophenyl)ethyl]-4-chloro-2-(trifluoromethyl)aniline
CID 43093498
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999
4-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-(trifluoromethyl)aniline
CID 83118812

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline (CID 63990811) is 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline is Cc1ccsc1C(C)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is KBESBCHKXBMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NS/c1-8-5-6-20-13(8)9(2)19-12-4-3-10(15)7-11(12)14(16,17)18/h3-7,9,19H,1-2H3.
What are the key properties of 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 319.78 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63990811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).