[1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine

C15H21F2NO — CID 117426610

IUPAC[1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine
SMILESCOc1c(C(C)(F)F)ccc(C)c1C1(CN)CCC1
InChIInChI=1S/C15H21F2NO/c1-10-5-6-11(14(2,16)17)13(19-3)12(10)15(9-18)7-4-8-15/h5-6H,4,7-9,18H2,1-3H3
InChIKeyKQIRSDHWUQZYQK-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.50
Rot. Bonds4

About [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine

[1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine (PubChem CID 117426610) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine
PubChem CID117426610
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name[1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine
SMILESCOc1c(C(C)(F)F)ccc(C)c1C1(CN)CCC1
InChIInChI=1S/C15H21F2NO/c1-10-5-6-11(14(2,16)17)13(19-3)12(10)15(9-18)7-4-8-15/h5-6H,4,7-9,18H2,1-3H3
InChIKeyKQIRSDHWUQZYQK-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine?
The IUPAC name of [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine (CID 117426610) is [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine is COc1c(C(C)(F)F)ccc(C)c1C1(CN)CCC1.
What is the InChIKey of [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine?
The InChIKey is KQIRSDHWUQZYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-10-5-6-11(14(2,16)17)13(19-3)12(10)15(9-18)7-4-8-15/h5-6H,4,7-9,18H2,1-3H3.
What are the key properties of [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine?
[1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine has a molecular weight of 269.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]cyclobutyl]methanamine is sourced from PubChem (CID 117426610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).