N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine

C13H12BrClFNS — CID 80535170

IUPACN-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1F)c1sccc1Br
InChIInChI=1S/C13H12BrClFNS/c1-2-17-12(13-10(14)5-6-18-13)9-7-8(15)3-4-11(9)16/h3-7,12,17H,2H2,1H3
InChIKeyNCXSBIRPJWULQM-UHFFFAOYSA-N
MW348.67 g/mol
LogP5.00
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine

N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine (PubChem CID 80535170) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
PubChem CID80535170
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC NameN-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1F)c1sccc1Br
InChIInChI=1S/C13H12BrClFNS/c1-2-17-12(13-10(14)5-6-18-13)9-7-8(15)3-4-11(9)16/h3-7,12,17H,2H2,1H3
InChIKeyNCXSBIRPJWULQM-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
CID 80644379
N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 114024435
N-[(3-bromothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79746478
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545637
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methanol
CID 80535916
N-[(2-bromo-5-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 80528998
N-[(5-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490182
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090
N-[(2,5-dichlorophenyl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 79985462

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine (CID 80535170) is N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1F)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine?
The InChIKey is NCXSBIRPJWULQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-2-17-12(13-10(14)5-6-18-13)9-7-8(15)3-4-11(9)16/h3-7,12,17H,2H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine has a molecular weight of 348.67 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80535170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).