2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine

C12H17F2NO — CID 117330502

IUPAC2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine
SMILESCNCCc1cccc(OC)c1C(C)(F)F
InChIInChI=1S/C12H17F2NO/c1-12(13,14)11-9(7-8-15-2)5-4-6-10(11)16-3/h4-6,15H,7-8H2,1-3H3
InChIKeyWZZFBYJRDOPTJM-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine

2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine (PubChem CID 117330502) 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]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine
PubChem CID117330502
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine
SMILESCNCCc1cccc(OC)c1C(C)(F)F
InChIInChI=1S/C12H17F2NO/c1-12(13,14)11-9(7-8-15-2)5-4-6-10(11)16-3/h4-6,15H,7-8H2,1-3H3
InChIKeyWZZFBYJRDOPTJM-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]acetic acid
CID 84693330
O-[[2-(1,1-difluoroethyl)-3-methoxyphenyl]methyl]hydroxylamine
CID 117308978
2-(1,1-difluoroethyl)-3-methoxyphenol
CID 84661311
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
3-(2-fluoro-3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 104794636
2-[3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 131869127
1-N-[2-(2-methoxyphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222479
2-[2-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-N-methylethanamine
CID 115464699
4-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-1,2-oxazol-5-amine
CID 117388349
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
CID 117359478
2-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]ethanone
CID 84692542
2-(7-methoxy-1-benzofuran-2-yl)-N-methylethanamine
CID 70557286

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine (CID 117330502) is 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine is CNCCc1cccc(OC)c1C(C)(F)F.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine?
The InChIKey is WZZFBYJRDOPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-12(13,14)11-9(7-8-15-2)5-4-6-10(11)16-3/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine?
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]-N-methylethanamine has a molecular weight of 229.27 g/mol, XLogP of 2.57, 5 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]-N-methylethanamine is sourced from PubChem (CID 117330502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).