1-(3-fluoro-2-octoxyphenyl)propan-2-amine

C17H28FNO — CID 115958573

IUPAC1-(3-fluoro-2-octoxyphenyl)propan-2-amine
SMILESCCCCCCCCOc1c(F)cccc1CC(C)N
InChIInChI=1S/C17H28FNO/c1-3-4-5-6-7-8-12-20-17-15(13-14(2)19)10-9-11-16(17)18/h9-11,14H,3-8,12-13,19H2,1-2H3
InChIKeyIYTIKZHOTIIWCT-UHFFFAOYSA-N
MW281.41 g/mol
LogP4.45
Rot. Bonds10

About 1-(3-fluoro-2-octoxyphenyl)propan-2-amine

1-(3-fluoro-2-octoxyphenyl)propan-2-amine (PubChem CID 115958573) has the molecular formula C17H28FNO and a molecular weight of 281.41 g/mol. Its IUPAC name is 1-(3-fluoro-2-octoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-fluoro-2-octoxyphenyl)propan-2-amine
PubChem CID115958573
Molecular FormulaC17H28FNO
Molecular Weight281.41 g/mol
Exact Mass281.22
IUPAC Name1-(3-fluoro-2-octoxyphenyl)propan-2-amine
SMILESCCCCCCCCOc1c(F)cccc1CC(C)N
InChIInChI=1S/C17H28FNO/c1-3-4-5-6-7-8-12-20-17-15(13-14(2)19)10-9-11-16(17)18/h9-11,14H,3-8,12-13,19H2,1-2H3
InChIKeyIYTIKZHOTIIWCT-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615799
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
1-[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]propan-2-amine
CID 114526348
1-(chloromethyl)-3-fluoro-2-nonoxybenzene
CID 112613670
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
2-(3-fluoro-2-pentoxyphenyl)ethanamine
CID 112615154
1-(chloromethyl)-3-fluoro-2-octoxybenzene
CID 112613575
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
1-[3-fluoro-2-(2-phenylethoxy)phenyl]propan-2-amine
CID 115958617
1-[3-fluoro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 115958668

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-octoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-fluoro-2-octoxyphenyl)propan-2-amine (CID 115958573) is 1-(3-fluoro-2-octoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-fluoro-2-octoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-fluoro-2-octoxyphenyl)propan-2-amine is CCCCCCCCOc1c(F)cccc1CC(C)N.
What is the InChIKey of 1-(3-fluoro-2-octoxyphenyl)propan-2-amine?
The InChIKey is IYTIKZHOTIIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO/c1-3-4-5-6-7-8-12-20-17-15(13-14(2)19)10-9-11-16(17)18/h9-11,14H,3-8,12-13,19H2,1-2H3.
What are the key properties of 1-(3-fluoro-2-octoxyphenyl)propan-2-amine?
1-(3-fluoro-2-octoxyphenyl)propan-2-amine has a molecular weight of 281.41 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-octoxyphenyl)propan-2-amine is sourced from PubChem (CID 115958573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).