1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine

C16H17F2NO — CID 115601755

IUPAC1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine
SMILESNC(CCOc1ccccc1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H17F2NO/c17-13-8-12(9-14(18)11-13)10-15(19)6-7-20-16-4-2-1-3-5-16/h1-5,8-9,11,15H,6-7,10,19H2
InChIKeyWGBKIVBWCCSNJJ-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.30
Rot. Bonds6

About 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine

1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine (PubChem CID 115601755) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine
PubChem CID115601755
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine
SMILESNC(CCOc1ccccc1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H17F2NO/c17-13-8-12(9-14(18)11-13)10-15(19)6-7-20-16-4-2-1-3-5-16/h1-5,8-9,11,15H,6-7,10,19H2
InChIKeyWGBKIVBWCCSNJJ-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-5-phenoxypentan-2-amine
CID 62936292
(2S)-4-phenoxybutane-1,2-diamine
CID 131851229
1-(3,5-difluorophenyl)-4-methoxybutan-2-amine
CID 115601754
5-phenoxy-1-phenylpentan-2-amine
CID 62935761
1,1,1-trifluoro-5-phenoxypentan-3-amine
CID 115002824
1-(4-methylphenyl)-5-phenoxypentan-2-amine
CID 62936792
(2S)-4-chloro-1-(3,5-difluorophenyl)butan-2-amine
CID 89258105
2-[(4-fluorophenyl)methyl]-4-phenoxybutan-1-amine
CID 62528582
1-(5-fluoro-2-methylphenyl)-3-phenoxypropan-1-amine
CID 55134645
1-(5-bromothiophen-2-yl)-4-phenoxybutan-2-amine
CID 62606413
4-(3-amino-6-phenoxyhexoxy)aniline
CID 20534953
(2S)-2-amino-4-(3-fluorophenoxy)butan-1-ol;hydrochloride
CID 70052639

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine (CID 115601755) is 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine is NC(CCOc1ccccc1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine?
The InChIKey is WGBKIVBWCCSNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c17-13-8-12(9-14(18)11-13)10-15(19)6-7-20-16-4-2-1-3-5-16/h1-5,8-9,11,15H,6-7,10,19H2.
What are the key properties of 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine?
1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine has a molecular weight of 277.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine is sourced from PubChem (CID 115601755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).