1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine

C12H17F2NO — CID 105149316

IUPAC1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)CC(N)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NO/c1-8(7-16-2)6-11(15)12-9(13)4-3-5-10(12)14/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyWRVGCSBRDTXQJI-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.64
Rot. Bonds5

About 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine

1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine (PubChem CID 105149316) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine
PubChem CID105149316
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)CC(N)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NO/c1-8(7-16-2)6-11(15)12-9(13)4-3-5-10(12)14/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyWRVGCSBRDTXQJI-UHFFFAOYSA-N
XLogP2.64
TPSA35.25 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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine (CID 105149316) is 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine is COCC(C)CC(N)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The InChIKey is WRVGCSBRDTXQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(7-16-2)6-11(15)12-9(13)4-3-5-10(12)14/h3-5,8,11H,6-7,15H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 105149316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).