2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine

C17H23F2NO — CID 547343

IUPAC2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine
SMILESCC1=CC(OCc2c(F)cccc2F)C(C(C)(C)N)CC1
InChIInChI=1S/C17H23F2NO/c1-11-7-8-13(17(2,3)20)16(9-11)21-10-12-14(18)5-4-6-15(12)19/h4-6,9,13,16H,7-8,10,20H2,1-3H3
InChIKeyIXXVBPCEKCXQBV-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.94
Rot. Bonds4

About 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine

2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine (PubChem CID 547343) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine.

Molecular Properties

Compound Name2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine
PubChem CID547343
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC Name2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine
SMILESCC1=CC(OCc2c(F)cccc2F)C(C(C)(C)N)CC1
InChIInChI=1S/C17H23F2NO/c1-11-7-8-13(17(2,3)20)16(9-11)21-10-12-14(18)5-4-6-15(12)19/h4-6,9,13,16H,7-8,10,20H2,1-3H3
InChIKeyIXXVBPCEKCXQBV-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine?
The IUPAC name of 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine (CID 547343) is 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine.
What is the SMILES notation for 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine?
The canonical SMILES for 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine is CC1=CC(OCc2c(F)cccc2F)C(C(C)(C)N)CC1.
What is the InChIKey of 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine?
The InChIKey is IXXVBPCEKCXQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-11-7-8-13(17(2,3)20)16(9-11)21-10-12-14(18)5-4-6-15(12)19/h4-6,9,13,16H,7-8,10,20H2,1-3H3.
What are the key properties of 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine?
2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine has a molecular weight of 295.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-difluorophenyl)methoxy]-4-methylcyclohex-3-en-1-yl]propan-2-amine is sourced from PubChem (CID 547343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).