3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine

C12H17F2NO2 — CID 103148805

IUPAC3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc(C(N)CCOCC(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-16-10-4-2-9(3-5-10)11(15)6-7-17-8-12(13)14/h2-5,11-12H,6-8,15H2,1H3
InChIKeyQCJDILDTXJLVBE-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.37
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine

3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine (PubChem CID 103148805) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine
PubChem CID103148805
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc(C(N)CCOCC(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-16-10-4-2-9(3-5-10)11(15)6-7-17-8-12(13)14/h2-5,11-12H,6-8,15H2,1H3
InChIKeyQCJDILDTXJLVBE-UHFFFAOYSA-N
XLogP2.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(2,2-difluoroethoxy)propan-1-amine
CID 103207036
3-(2,2-difluoroethoxy)-1-(4-methoxy-2-methylphenyl)propan-1-amine
CID 103148893
1-(4-methoxyphenyl)-2-(4-methylpentoxy)ethanamine
CID 43127754
1-(4-methoxyphenyl)-2-(2-propan-2-yloxyethoxy)ethanamine
CID 43184596
1-(4-methoxyphenyl)-2-(3-methoxypropoxy)ethanamine
CID 54936821
4-ethoxy-1-(4-methoxyphenyl)butan-1-amine
CID 105095438
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
2-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)-N-methylethanamine
CID 82004349
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-amine
CID 103148997
2-(2,2-difluoroethoxy)-1-(3-methoxyphenyl)ethanamine
CID 82004138
1-(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 70626122
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine (CID 103148805) is 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine is COc1ccc(C(N)CCOCC(F)F)cc1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine?
The InChIKey is QCJDILDTXJLVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-16-10-4-2-9(3-5-10)11(15)6-7-17-8-12(13)14/h2-5,11-12H,6-8,15H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine?
3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine has a molecular weight of 245.27 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 103148805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).