N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine

C16H16BrF2NO — CID 115861975

IUPACN-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1OC)c1cccc(F)c1F
InChIInChI=1S/C16H16BrF2NO/c1-3-20-16(12-5-4-6-13(18)15(12)19)11-8-7-10(17)9-14(11)21-2/h4-9,16,20H,3H2,1-2H3
InChIKeyFBQYBOTVKANQNO-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.43
Rot. Bonds5

About N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine

N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine (PubChem CID 115861975) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine
PubChem CID115861975
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1OC)c1cccc(F)c1F
InChIInChI=1S/C16H16BrF2NO/c1-3-20-16(12-5-4-6-13(18)15(12)19)11-8-7-10(17)9-14(11)21-2/h4-9,16,20H,3H2,1-2H3
InChIKeyFBQYBOTVKANQNO-UHFFFAOYSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115828081
N-[(2,5-dibromophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 63509311
N-[(5-bromo-2-fluorophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 114894890
N-[(5-bromo-2-methoxyphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 43487880
N-[(4-bromo-2-fluorophenyl)-(5-bromo-2-methoxyphenyl)methyl]ethanamine
CID 43487855
(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methanol
CID 115800768
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
CID 115369013
N-[(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 82793003
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(4-bromo-2-methoxyphenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016507
N-[(3,5-dibromophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 107976931
N-[(2-fluoro-3-methoxyphenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 82791652

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine (CID 115861975) is N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine is CCNC(c1ccc(Br)cc1OC)c1cccc(F)c1F.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine?
The InChIKey is FBQYBOTVKANQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-3-20-16(12-5-4-6-13(18)15(12)19)11-8-7-10(17)9-14(11)21-2/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine?
N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115861975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).