N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine

C13H17F3N2O — CID 115520148

IUPACN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCC1CNc2ccccc2O1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)6-3-7-17-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-2,4-5,10,17-18H,3,6-9H2
InChIKeyYUMDTXOSOBMUDZ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.79
Rot. Bonds5

About N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine

N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 115520148) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
PubChem CID115520148
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCC1CNc2ccccc2O1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)6-3-7-17-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-2,4-5,10,17-18H,3,6-9H2
InChIKeyYUMDTXOSOBMUDZ-UHFFFAOYSA-N
XLogP2.79
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
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 N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine (CID 115520148) is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCC1CNc2ccccc2O1.
What is the InChIKey of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is YUMDTXOSOBMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)6-3-7-17-8-10-9-18-11-4-1-2-5-12(11)19-10/h1-2,4-5,10,17-18H,3,6-9H2.
What are the key properties of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine?
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 274.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115520148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).