N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine

C13H12BrClFNS — CID 114559088

IUPACN-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Cl)c1c(F)cccc1Br
InChIInChI=1S/C13H12BrClFNS/c1-2-17-12(13-9(15)6-7-18-13)11-8(14)4-3-5-10(11)16/h3-7,12,17H,2H2,1H3
InChIKeyNZHXIKYWZMNNRG-UHFFFAOYSA-N
MW348.67 g/mol
LogP5.00
Rot. Bonds4

About N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine

N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 114559088) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID114559088
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC NameN-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Cl)c1c(F)cccc1Br
InChIInChI=1S/C13H12BrClFNS/c1-2-17-12(13-9(15)6-7-18-13)11-8(14)4-3-5-10(11)16/h3-7,12,17H,2H2,1H3
InChIKeyNZHXIKYWZMNNRG-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-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 80529121
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 114559092
N-[(2-bromo-5-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 80528998
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 106763059
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204
N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 80529029
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 81453511
N-[(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 114558922
N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
CID 80644379
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine (CID 114559088) is N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine is CCNC(c1sccc1Cl)c1c(F)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is NZHXIKYWZMNNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-2-17-12(13-9(15)6-7-18-13)11-8(14)4-3-5-10(11)16/h3-7,12,17H,2H2,1H3.
What are the key properties of N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine?
N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)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-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 114559088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).