(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine

C12H8Br2F3NOS — CID 115854014

IUPAC(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
SMILESNC(c1cccc(OC(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br2F3NOS/c13-8-5-9(20-11(8)14)10(18)6-2-1-3-7(4-6)19-12(15,16)17/h1-5,10H,18H2
InChIKeyWZODGXGKGVXKTO-UHFFFAOYSA-N
MW431.07 g/mol
LogP5.22
Rot. Bonds3

About (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine

(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine (PubChem CID 115854014) has the molecular formula C12H8Br2F3NOS and a molecular weight of 431.07 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
PubChem CID115854014
Molecular FormulaC12H8Br2F3NOS
Molecular Weight431.07 g/mol
Exact Mass428.86
IUPAC Name(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
SMILESNC(c1cccc(OC(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br2F3NOS/c13-8-5-9(20-11(8)14)10(18)6-2-1-3-7(4-6)19-12(15,16)17/h1-5,10H,18H2
InChIKeyWZODGXGKGVXKTO-UHFFFAOYSA-N
XLogP5.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.07
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dibromothiophen-3-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 107968244
(2-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 62916544
thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 55132689
(3-bromo-4-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 82790039
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 115854012
(4-bromo-5-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methanamine
CID 102828102
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242513
(S)-[3-(difluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241669
(3-cyclobutylphenyl)-(4,5-dibromothiophen-2-yl)methanamine
CID 105053621
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine (CID 115854014) is (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine is NC(c1cccc(OC(F)(F)F)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is WZODGXGKGVXKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NOS/c13-8-5-9(20-11(8)14)10(18)6-2-1-3-7(4-6)19-12(15,16)17/h1-5,10H,18H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine?
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 431.07 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 115854014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).