3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline

C11H7Cl2F3N2S — CID 104921789

IUPAC3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)cc(NCc2ncc(Cl)s2)c1
InChIInChI=1S/C11H7Cl2F3N2S/c12-7-1-6(11(14,15)16)2-8(3-7)17-5-10-18-4-9(13)19-10/h1-4,17H,5H2
InChIKeyXWNWDWNWFBNPMV-UHFFFAOYSA-N
MW327.16 g/mol
LogP5.08
Rot. Bonds3

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

3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 104921789) has the molecular formula C11H7Cl2F3N2S and a molecular weight of 327.16 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID104921789
Molecular FormulaC11H7Cl2F3N2S
Molecular Weight327.16 g/mol
Exact Mass325.97
IUPAC Name3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)cc(NCc2ncc(Cl)s2)c1
InChIInChI=1S/C11H7Cl2F3N2S/c12-7-1-6(11(14,15)16)2-8(3-7)17-5-10-18-4-9(13)19-10/h1-4,17H,5H2
InChIKeyXWNWDWNWFBNPMV-UHFFFAOYSA-N
XLogP5.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.16
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 104921789) is 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)cc(NCc2ncc(Cl)s2)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is XWNWDWNWFBNPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N2S/c12-7-1-6(11(14,15)16)2-8(3-7)17-5-10-18-4-9(13)19-10/h1-4,17H,5H2.
What are the key properties of 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 327.16 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 104921789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).