(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone

C12H9BrFNOS — CID 79990962

IUPAC(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)c2cc(N)ccc2F)sc1Br
InChIInChI=1S/C12H9BrFNOS/c1-6-4-10(17-12(6)13)11(16)8-5-7(15)2-3-9(8)14/h2-5H,15H2,1H3
InChIKeyXKHAEMVCGCUUHS-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.77
Rot. Bonds2

About (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone

(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 79990962) has the molecular formula C12H9BrFNOS and a molecular weight of 314.18 g/mol. Its IUPAC name is (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID79990962
Molecular FormulaC12H9BrFNOS
Molecular Weight314.18 g/mol
Exact Mass312.96
IUPAC Name(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)c2cc(N)ccc2F)sc1Br
InChIInChI=1S/C12H9BrFNOS/c1-6-4-10(17-12(6)13)11(16)8-5-7(15)2-3-9(8)14/h2-5H,15H2,1H3
InChIKeyXKHAEMVCGCUUHS-UHFFFAOYSA-N
XLogP3.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanone
CID 103301505
(2-aminophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79991172
(5-bromo-4-methylthiophen-2-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82875843
(4-bromo-2-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997217
(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79997568
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
(5-bromo-4-methylthiophen-2-yl)-(3,5-difluorophenyl)methanone
CID 79997059
(5-amino-2-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102765197
(5-bromo-4-chlorothiophen-2-yl)-(5-bromo-2-fluorophenyl)methanone
CID 80531586
(5-bromo-4-methylthiophen-2-yl)-(4-methylphenyl)methanone
CID 79982080
(5-bromo-4-methylthiophen-2-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096198
(2-bromo-4-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79982159

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone (CID 79990962) is (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)c2cc(N)ccc2F)sc1Br.
What is the InChIKey of (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is XKHAEMVCGCUUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNOS/c1-6-4-10(17-12(6)13)11(16)8-5-7(15)2-3-9(8)14/h2-5H,15H2,1H3.
What are the key properties of (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 314.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 79990962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).