(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine

C12H7Br2ClF3NS — CID 102828030

IUPAC(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccc(Br)c(C(F)(F)F)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H7Br2ClF3NS/c13-7-2-1-5(3-6(7)12(16,17)18)10(19)9-4-8(14)11(15)20-9/h1-4,10H,19H2
InChIKeyGHRJCSRINHRPRI-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.99
Rot. Bonds2

About (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine

(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 102828030) has the molecular formula C12H7Br2ClF3NS and a molecular weight of 449.52 g/mol. Its IUPAC name is (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine
PubChem CID102828030
Molecular FormulaC12H7Br2ClF3NS
Molecular Weight449.52 g/mol
Exact Mass446.83
IUPAC Name(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccc(Br)c(C(F)(F)F)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H7Br2ClF3NS/c13-7-2-1-5(3-6(7)12(16,17)18)10(19)9-4-8(14)11(15)20-9/h1-4,10H,19H2
InChIKeyGHRJCSRINHRPRI-UHFFFAOYSA-N
XLogP5.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-5-chlorothiophen-2-yl)-(4-bromophenyl)methanamine
CID 102828019
(5-bromo-4-chlorothiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 80530745
(4-bromo-5-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methanamine
CID 102828102
(4-bromo-5-chlorothiophen-2-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 102828128
(3-bromo-4-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methanamine
CID 107950955
1-(4-bromo-5-chlorothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-amine
CID 102828109
(4-bromo-5-chlorothiophen-2-yl)-(3-propoxyphenyl)methanamine
CID 102828054
(4-bromo-5-chlorothiophen-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 102828053
(4-bromo-5-chlorothiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine
CID 102828028
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567
1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015
3-bromo-2-chloro-5-(1-chloro-2,2-difluoropropyl)thiophene
CID 130605196

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine (CID 102828030) is (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine is NC(c1ccc(Br)c(C(F)(F)F)c1)c1cc(Br)c(Cl)s1.
What is the InChIKey of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is GHRJCSRINHRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2ClF3NS/c13-7-2-1-5(3-6(7)12(16,17)18)10(19)9-4-8(14)11(15)20-9/h1-4,10H,19H2.
What are the key properties of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine?
(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 449.52 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 102828030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).