3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine

C12H17F2NO — CID 115894721

IUPAC3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cc(C(C)NCCCF)ccc1F
InChIInChI=1S/C12H17F2NO/c1-9(15-7-3-6-13)10-4-5-11(14)12(8-10)16-2/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyUENNEVAHWUZHIT-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.84
Rot. Bonds6

About 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine

3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 115894721) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
PubChem CID115894721
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cc(C(C)NCCCF)ccc1F
InChIInChI=1S/C12H17F2NO/c1-9(15-7-3-6-13)10-4-5-11(14)12(8-10)16-2/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyUENNEVAHWUZHIT-UHFFFAOYSA-N
XLogP2.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.84
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

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103881310
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115879210
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine
CID 115879329
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2,2-dimethoxyethanamine
CID 83075210
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 82991380
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine (CID 115894721) is 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine is COc1cc(C(C)NCCCF)ccc1F.
What is the InChIKey of 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is UENNEVAHWUZHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-9(15-7-3-6-13)10-4-5-11(14)12(8-10)16-2/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine?
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).