(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine

C16H17BrFNO2 — CID 79005238

IUPAC(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine
SMILESCOc1ccc(Br)c(COc2cc(F)ccc2[C@H](C)N)c1
InChIInChI=1S/C16H17BrFNO2/c1-10(19)14-5-3-12(18)8-16(14)21-9-11-7-13(20-2)4-6-15(11)17/h3-8,10H,9,19H2,1-2H3/t10-/m0/s1
InChIKeyWFPVFBZKCGHWSU-JTQLQIEISA-N
MW354.22 g/mol
LogP4.20
Rot. Bonds5

About (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine

(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine (PubChem CID 79005238) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine
PubChem CID79005238
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine
SMILESCOc1ccc(Br)c(COc2cc(F)ccc2[C@H](C)N)c1
InChIInChI=1S/C16H17BrFNO2/c1-10(19)14-5-3-12(18)8-16(14)21-9-11-7-13(20-2)4-6-15(11)17/h3-8,10H,9,19H2,1-2H3/t10-/m0/s1
InChIKeyWFPVFBZKCGHWSU-JTQLQIEISA-N
XLogP4.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-[(2-bromo-5-methoxyphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718303
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
(1R)-1-[5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanamine
CID 65322330
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014577
(1R)-1-[2-[(2-bromo-4-fluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947233
(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 104862272
(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanol
CID 65323216
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
1-[2-[2-(4-bromophenoxy)ethoxy]-4-fluorophenyl]ethanamine
CID 63066537
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 105402600
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methyl-5-propan-2-ylaniline
CID 65217353

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine (CID 79005238) is (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine is COc1ccc(Br)c(COc2cc(F)ccc2[C@H](C)N)c1.
What is the InChIKey of (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine?
The InChIKey is WFPVFBZKCGHWSU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10(19)14-5-3-12(18)8-16(14)21-9-11-7-13(20-2)4-6-15(11)17/h3-8,10H,9,19H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine?
(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine has a molecular weight of 354.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorophenyl]ethanamine is sourced from PubChem (CID 79005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).