3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine

C18H19F3N2O — CID 143696256

IUPAC3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2ccc(F)cc2F)O1
InChIInChI=1S/C18H19F3N2O/c1-22-8-2-3-15-10-12-9-13(19)4-6-17(12)23(24-15)18-7-5-14(20)11-16(18)21/h4-7,9,11,15,22H,2-3,8,10H2,1H3
InChIKeyWCIMLGZEWNELAF-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.10
Rot. Bonds5

About 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine

3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine (PubChem CID 143696256) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine
PubChem CID143696256
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2ccc(F)cc2F)O1
InChIInChI=1S/C18H19F3N2O/c1-22-8-2-3-15-10-12-9-13(19)4-6-17(12)23(24-15)18-7-5-14(20)11-16(18)21/h4-7,9,11,15,22H,2-3,8,10H2,1H3
InChIKeyWCIMLGZEWNELAF-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine (CID 143696256) is 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Cc2cc(F)ccc2N(c2ccc(F)cc2F)O1.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is WCIMLGZEWNELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-22-8-2-3-15-10-12-9-13(19)4-6-17(12)23(24-15)18-7-5-14(20)11-16(18)21/h4-7,9,11,15,22H,2-3,8,10H2,1H3.
What are the key properties of 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine?
3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 336.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)-6-fluoro-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 143696256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).