(4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine

C13H12BrF2NOS — CID 102827223

IUPAC(4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine
SMILESCc1sc(C(N)c2ccc(OC(F)F)cc2)cc1Br
InChIInChI=1S/C13H12BrF2NOS/c1-7-10(14)6-11(19-7)12(17)8-2-4-9(5-3-8)18-13(15)16/h2-6,12-13H,17H2,1H3
InChIKeyDFJBLRNTGUROAX-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.47
Rot. Bonds4

About (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine

(4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine (PubChem CID 102827223) has the molecular formula C13H12BrF2NOS and a molecular weight of 348.21 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine
PubChem CID102827223
Molecular FormulaC13H12BrF2NOS
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine
SMILESCc1sc(C(N)c2ccc(OC(F)F)cc2)cc1Br
InChIInChI=1S/C13H12BrF2NOS/c1-7-10(14)6-11(19-7)12(17)8-2-4-9(5-3-8)18-13(15)16/h2-6,12-13H,17H2,1H3
InChIKeyDFJBLRNTGUROAX-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
(4-bromo-5-methylthiophen-2-yl)-(4-chlorophenyl)methanamine
CID 102827146
(5-chloro-4-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine
CID 102763534
(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 102827103
[4-(difluoromethoxy)phenyl]-(3,5-dimethylthiophen-2-yl)methanamine
CID 81157249
[4-(difluoromethoxy)phenyl]-(5-ethylthiophen-2-yl)methanamine
CID 43322441
(3-bromothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine
CID 80534844
(4-bromo-5-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methanamine
CID 102828102
(5-bromo-4-methylthiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 79981203
(3-bromo-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 65237691
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
(4,5-dibromothiophen-2-yl)-(3,4-dimethylphenyl)methanamine
CID 80532992

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine (CID 102827223) is (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine is Cc1sc(C(N)c2ccc(OC(F)F)cc2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine?
The InChIKey is DFJBLRNTGUROAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NOS/c1-7-10(14)6-11(19-7)12(17)8-2-4-9(5-3-8)18-13(15)16/h2-6,12-13H,17H2,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine?
(4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine has a molecular weight of 348.21 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-[4-(difluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 102827223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).