(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine

C17H15BrFNS — CID 81115671

IUPAC(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
SMILESCc1cc(C(N)c2cc3ccc(F)cc3s2)c(C)cc1Br
InChIInChI=1S/C17H15BrFNS/c1-9-6-14(18)10(2)5-13(9)17(20)16-7-11-3-4-12(19)8-15(11)21-16/h3-8,17H,20H2,1-2H3
InChIKeyYWQWDEIRAZZRLJ-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.47
Rot. Bonds2

About (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine

(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine (PubChem CID 81115671) has the molecular formula C17H15BrFNS and a molecular weight of 364.28 g/mol. Its IUPAC name is (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
PubChem CID81115671
Molecular FormulaC17H15BrFNS
Molecular Weight364.28 g/mol
Exact Mass363.01
IUPAC Name(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
SMILESCc1cc(C(N)c2cc3ccc(F)cc3s2)c(C)cc1Br
InChIInChI=1S/C17H15BrFNS/c1-9-6-14(18)10(2)5-13(9)17(20)16-7-11-3-4-12(19)8-15(11)21-16/h3-8,17H,20H2,1-2H3
InChIKeyYWQWDEIRAZZRLJ-UHFFFAOYSA-N
XLogP5.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6-fluoro-1-benzothiophen-2-yl)-(2,4,5-trimethylphenyl)methanamine
CID 104990499
(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 81115142
(2,3-difluoro-4-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 107515550
(6-fluoro-1-benzothiophen-2-yl)-(4-methyl-3-pyridinyl)methanamine
CID 105006430
(4-bromo-2,5-dimethylphenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80745335
(4-bromo-5-chlorothiophen-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 102828053
(4-ethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 81104853
(6-fluoro-1-benzothiophen-2-yl)-(2,4,6-trifluorophenyl)methanamine
CID 81115335
1-(6-fluoro-1-benzothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115852529
(6-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-3-yl)methanamine
CID 103135081
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
(2,5-dibromo-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 81473098

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine (CID 81115671) is (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine is Cc1cc(C(N)c2cc3ccc(F)cc3s2)c(C)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
The InChIKey is YWQWDEIRAZZRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNS/c1-9-6-14(18)10(2)5-13(9)17(20)16-7-11-3-4-12(19)8-15(11)21-16/h3-8,17H,20H2,1-2H3.
What are the key properties of (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine has a molecular weight of 364.28 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 81115671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).