2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline

C15H15ClF3NS — CID 43103408

IUPAC2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(C(C)Nc2cc(C(F)(F)F)ccc2Cl)c(C)s1
InChIInChI=1S/C15H15ClF3NS/c1-8-6-12(10(3)21-8)9(2)20-14-7-11(15(17,18)19)4-5-13(14)16/h4-7,9,20H,1-3H3
InChIKeyCUMVGQBIAUDUMO-UHFFFAOYSA-N
MW333.81 g/mol
LogP6.21
Rot. Bonds3

About 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline

2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 43103408) has the molecular formula C15H15ClF3NS and a molecular weight of 333.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline
PubChem CID43103408
Molecular FormulaC15H15ClF3NS
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(C(C)Nc2cc(C(F)(F)F)ccc2Cl)c(C)s1
InChIInChI=1S/C15H15ClF3NS/c1-8-6-12(10(3)21-8)9(2)20-14-7-11(15(17,18)19)4-5-13(14)16/h4-7,9,20H,1-3H3
InChIKeyCUMVGQBIAUDUMO-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.81
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline (CID 43103408) is 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline is Cc1cc(C(C)Nc2cc(C(F)(F)F)ccc2Cl)c(C)s1.
What is the InChIKey of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is CUMVGQBIAUDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NS/c1-8-6-12(10(3)21-8)9(2)20-14-7-11(15(17,18)19)4-5-13(14)16/h4-7,9,20H,1-3H3.
What are the key properties of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 333.81 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43103408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).