(4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone

C12H4BrClF5NOS — CID 91926418

IUPAC(4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone
SMILESO=C(c1ccc(Br)cc1)c1sc(Cl)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4BrClF5NOS/c13-6-3-1-5(2-4-6)7(21)8-9(20-10(14)22-8)11(15,16)12(17,18)19/h1-4H
InChIKeyLYAMTVDAMPCFKG-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.44
Rot. Bonds3

About (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone

(4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 91926418) has the molecular formula C12H4BrClF5NOS and a molecular weight of 420.58 g/mol. Its IUPAC name is (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone
PubChem CID91926418
Molecular FormulaC12H4BrClF5NOS
Molecular Weight420.58 g/mol
Exact Mass418.88
IUPAC Name(4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone
SMILESO=C(c1ccc(Br)cc1)c1sc(Cl)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4BrClF5NOS/c13-6-3-1-5(2-4-6)7(21)8-9(20-10(14)22-8)11(15,16)12(17,18)19/h1-4H
InChIKeyLYAMTVDAMPCFKG-UHFFFAOYSA-N
XLogP5.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(4-bromobenzoyl)-4-(4-chlorophenyl)thiophen-2-yl]-(4-bromophenyl)methanone
CID 71573568
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(4-bromophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methanone
CID 121001072
2-methyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 173499754
(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone
CID 1046642
(3-aminothieno[2,3-b]pyridin-2-yl)-(4-bromophenyl)methanone
CID 16763566
(3-amino-6-propan-2-ylthieno[2,3-b]pyridin-2-yl)-(4-bromophenyl)methanone
CID 23744196
2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl azide
CID 15091373
4-bromobenzoic acid;copper
CID 67824318
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
[2-chloro-4-(difluoromethyl)-1,3-thiazol-5-yl]-(3-chlorophenyl)methanone
CID 91926186

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone (CID 91926418) is (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone is O=C(c1ccc(Br)cc1)c1sc(Cl)nc1C(F)(F)C(F)(F)F.
What is the InChIKey of (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is LYAMTVDAMPCFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrClF5NOS/c13-6-3-1-5(2-4-6)7(21)8-9(20-10(14)22-8)11(15,16)12(17,18)19/h1-4H.
What are the key properties of (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone?
(4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 420.58 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 91926418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).