N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C17H10BrF4N3S — CID 168578213

IUPACN-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1c(C(F)(F)F)ccc(Br)c1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H10BrF4N3S/c18-13-7-6-12(17(20,21)22)15(19)11(13)8-23-25-16-24-14(9-26-16)10-4-2-1-3-5-10/h1-9H,(H,24,25)
InChIKeyAVGXAJQWYBXLCI-UHFFFAOYSA-N
MW444.25 g/mol
LogP6.18
Rot. Bonds4

About N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578213) has the molecular formula C17H10BrF4N3S and a molecular weight of 444.25 g/mol. Its IUPAC name is N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578213
Molecular FormulaC17H10BrF4N3S
Molecular Weight444.25 g/mol
Exact Mass442.97
IUPAC NameN-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1c(C(F)(F)F)ccc(Br)c1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H10BrF4N3S/c18-13-7-6-12(17(20,21)22)15(19)11(13)8-23-25-16-24-14(9-26-16)10-4-2-1-3-5-10/h1-9H,(H,24,25)
InChIKeyAVGXAJQWYBXLCI-UHFFFAOYSA-N
XLogP6.18
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.25
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578030
N-[[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578202
N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577370
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
N-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749
N-[[4-iodo-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577579
2,4,6-tribromo-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577785
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577667
2-bromo-3-fluoro-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577518
N-[(4-bromo-3-chlorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579281
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578213) is N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1c(C(F)(F)F)ccc(Br)c1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is AVGXAJQWYBXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4N3S/c18-13-7-6-12(17(20,21)22)15(19)11(13)8-23-25-16-24-14(9-26-16)10-4-2-1-3-5-10/h1-9H,(H,24,25).
What are the key properties of N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 444.25 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).