4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C16H12BrF3N2S — CID 156795785

IUPAC4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nc(C3C=C(Br)C=CC3)cs2)c1
InChIInChI=1S/C16H12BrF3N2S/c17-12-5-1-3-10(7-12)14-9-23-15(22-14)21-13-6-2-4-11(8-13)16(18,19)20/h1-2,4-10H,3H2,(H,21,22)
InChIKeyTYUQDHUZVIHXOC-UHFFFAOYSA-N
MW401.25 g/mol
LogP6.23
Rot. Bonds3

About 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 156795785) has the molecular formula C16H12BrF3N2S and a molecular weight of 401.25 g/mol. Its IUPAC name is 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID156795785
Molecular FormulaC16H12BrF3N2S
Molecular Weight401.25 g/mol
Exact Mass399.99
IUPAC Name4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nc(C3C=C(Br)C=CC3)cs2)c1
InChIInChI=1S/C16H12BrF3N2S/c17-12-5-1-3-10(7-12)14-9-23-15(22-14)21-13-6-2-4-11(8-13)16(18,19)20/h1-2,4-10H,3H2,(H,21,22)
InChIKeyTYUQDHUZVIHXOC-UHFFFAOYSA-N
XLogP6.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
4-(1H-inden-5-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159049155
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285
N-methyl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30859922
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
N-(4-bromophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940674
3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile
CID 156506524
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781
N-[3,5-bis(trifluoromethyl)phenyl]-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 2803721
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 156795785) is 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is FC(F)(F)c1cccc(Nc2nc(C3C=C(Br)C=CC3)cs2)c1.
What is the InChIKey of 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is TYUQDHUZVIHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2S/c17-12-5-1-3-10(7-12)14-9-23-15(22-14)21-13-6-2-4-11(8-13)16(18,19)20/h1-2,4-10H,3H2,(H,21,22).
What are the key properties of 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 401.25 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromocyclohexa-2,4-dien-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 156795785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).