2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine

C12H17F2NO — CID 117330427

IUPAC2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine
SMILESCOc1cccc(C(C)CN)c1C(C)(F)F
InChIInChI=1S/C12H17F2NO/c1-8(7-15)9-5-4-6-10(16-3)11(9)12(2,13)14/h4-6,8H,7,15H2,1-3H3
InChIKeyJOCXSVUOMZYPDX-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine

2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine (PubChem CID 117330427) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine
PubChem CID117330427
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine
SMILESCOc1cccc(C(C)CN)c1C(C)(F)F
InChIInChI=1S/C12H17F2NO/c1-8(7-15)9-5-4-6-10(16-3)11(9)12(2,13)14/h4-6,8H,7,15H2,1-3H3
InChIKeyJOCXSVUOMZYPDX-UHFFFAOYSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 3029784
2-(2-cyclobutyloxy-3-methoxyphenyl)propan-1-amine
CID 117343383
2-(1,1-difluoroethyl)-3-methoxyphenol
CID 84661311
O-[[2-(1,1-difluoroethyl)-3-methoxyphenyl]methyl]hydroxylamine
CID 117308978
2-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]ethanone
CID 84692542
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
CID 117359478
2-(2-methoxy-3-propan-2-ylphenyl)propan-1-amine
CID 117296766
2-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681021
2-(3-fluoro-2-methoxyphenyl)propan-1-amine;hydrobromide
CID 117414447
2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]propan-1-amine
CID 117343380
2-(2-amino-1-hydroxyethyl)-6-methoxyphenol
CID 16768128
3-(1-aminopropan-2-yl)-4-methoxyaniline
CID 84657534

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine (CID 117330427) is 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine is COc1cccc(C(C)CN)c1C(C)(F)F.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine?
The InChIKey is JOCXSVUOMZYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(7-15)9-5-4-6-10(16-3)11(9)12(2,13)14/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine?
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine is sourced from PubChem (CID 117330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).