(4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone

C13H9BrF2OS — CID 79985948

IUPAC(4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H9BrF2OS/c1-2-7-3-4-18-13(7)12(17)8-5-11(16)9(14)6-10(8)15/h3-6H,2H2,1H3
InChIKeyOZRDJHUMBHYEFF-UHFFFAOYSA-N
MW331.18 g/mol
LogP4.58
Rot. Bonds3

About (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone

(4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone (PubChem CID 79985948) has the molecular formula C13H9BrF2OS and a molecular weight of 331.18 g/mol. Its IUPAC name is (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone
PubChem CID79985948
Molecular FormulaC13H9BrF2OS
Molecular Weight331.18 g/mol
Exact Mass329.95
IUPAC Name(4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H9BrF2OS/c1-2-7-3-4-18-13(7)12(17)8-5-11(16)9(14)6-10(8)15/h3-6H,2H2,1H3
InChIKeyOZRDJHUMBHYEFF-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-5-methylthiophen-2-yl)-(3-ethylthiophen-2-yl)methanone
CID 102826534
(3-bromothiophen-2-yl)-(2-fluoro-5-methylphenyl)methanone
CID 80535211
(3-bromo-4-ethoxyphenyl)-(3-ethylthiophen-2-yl)methanone
CID 104656774
4-bromo-2,5-difluorobenzamide
CID 53418047
(3-chlorothiophen-2-yl)-(2,5-difluoro-4-methylphenyl)methanone
CID 80644952
(3-ethylthiophen-2-yl)-(3-methoxyphenyl)methanone
CID 114962447
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
(2-bromo-4-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
CID 114024411
4-bromo-2,5-difluoro-N-propylbenzamide
CID 146035179
3-ethyl-N-methylthiophene-2-carboxamide
CID 61341196
(3-ethylthiophen-2-yl)-(1-methylimidazol-4-yl)methanone
CID 130509688
(3-ethylthiophen-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 115791581

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone?
The IUPAC name of (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone (CID 79985948) is (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone.
What is the SMILES notation for (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone?
The canonical SMILES for (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone is CCc1ccsc1C(=O)c1cc(F)c(Br)cc1F.
What is the InChIKey of (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone?
The InChIKey is OZRDJHUMBHYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2OS/c1-2-7-3-4-18-13(7)12(17)8-5-11(16)9(14)6-10(8)15/h3-6H,2H2,1H3.
What are the key properties of (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone?
(4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone has a molecular weight of 331.18 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-difluorophenyl)-(3-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 79985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).