1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine

C17H19BrFNO — CID 62608478

IUPAC1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
SMILESCNC(CCOc1ccccc1)Cc1ccc(F)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-20-15(9-10-21-16-5-3-2-4-6-16)11-13-7-8-14(19)12-17(13)18/h2-8,12,15,20H,9-11H2,1H3
InChIKeyRNLNXNNZUSZRRM-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.19
Rot. Bonds7

About 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine

1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine (PubChem CID 62608478) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
PubChem CID62608478
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
SMILESCNC(CCOc1ccccc1)Cc1ccc(F)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-20-15(9-10-21-16-5-3-2-4-6-16)11-13-7-8-14(19)12-17(13)18/h2-8,12,15,20H,9-11H2,1H3
InChIKeyRNLNXNNZUSZRRM-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methylphenyl)-N-methyl-4-phenoxybutan-2-amine
CID 105373609
4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291269
1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
CID 102857502
1-(2-bromo-4-fluorophenyl)-3-phenoxypropan-2-amine
CID 62717569
1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131599
[1-(2-bromo-4-fluorophenyl)-4-ethoxybutan-2-yl]hydrazine
CID 105296727
N,5-dimethyl-1-phenoxyhexan-3-amine
CID 60799426
2-(2-bromo-4-fluorophenyl)-1-(2-methoxyphenyl)-N-methylethanamine
CID 62608660
1-(2-bromo-4-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105136340
1-(2-bromo-4-fluorophenyl)-4-ethoxy-N-propylbutan-2-amine
CID 105136270
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332
1-(2-bromo-4-fluorophenyl)-3-(3-ethoxycyclobutyl)-N-methylpropan-2-amine
CID 103168471

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine (CID 62608478) is 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine is CNC(CCOc1ccccc1)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
The InChIKey is RNLNXNNZUSZRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-20-15(9-10-21-16-5-3-2-4-6-16)11-13-7-8-14(19)12-17(13)18/h2-8,12,15,20H,9-11H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine is sourced from PubChem (CID 62608478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).