2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline

C11H6BrClF4N2S — CID 168582613

IUPAC2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
SMILESFc1cc(Br)c(NCc2cnc(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C11H6BrClF4N2S/c12-8-2-5(14)1-7(11(15,16)17)9(8)18-3-6-4-19-10(13)20-6/h1-2,4,18H,3H2
InChIKeyPBPPEGJLMRTLAV-UHFFFAOYSA-N
MW389.60 g/mol
LogP5.33
Rot. Bonds3

About 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline (PubChem CID 168582613) has the molecular formula C11H6BrClF4N2S and a molecular weight of 389.60 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
PubChem CID168582613
Molecular FormulaC11H6BrClF4N2S
Molecular Weight389.60 g/mol
Exact Mass387.91
IUPAC Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
SMILESFc1cc(Br)c(NCc2cnc(Cl)s2)c(C(F)(F)F)c1
InChIInChI=1S/C11H6BrClF4N2S/c12-8-2-5(14)1-7(11(15,16)17)9(8)18-3-6-4-19-10(13)20-6/h1-2,4,18H,3H2
InChIKeyPBPPEGJLMRTLAV-UHFFFAOYSA-N
XLogP5.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline (CID 168582613) is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline is Fc1cc(Br)c(NCc2cnc(Cl)s2)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline?
The InChIKey is PBPPEGJLMRTLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF4N2S/c12-8-2-5(14)1-7(11(15,16)17)9(8)18-3-6-4-19-10(13)20-6/h1-2,4,18H,3H2.
What are the key properties of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline?
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline has a molecular weight of 389.60 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 168582613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).