N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine

C13H17FN2O3 — CID 75504720

IUPACN-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCc1c(F)cccc1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C13H17FN2O3/c1-9(13-6-3-7-19-13)15-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,9,13,15H,3,6-8H2,1H3
InChIKeyHFMHUWXLCGNQRG-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.39
Rot. Bonds5

About N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine

N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 75504720) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID75504720
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCc1c(F)cccc1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C13H17FN2O3/c1-9(13-6-3-7-19-13)15-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,9,13,15H,3,6-8H2,1H3
InChIKeyHFMHUWXLCGNQRG-UHFFFAOYSA-N
XLogP2.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
2,3-difluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62648709
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43111659
5-nitro-N-[1-(oxolan-2-yl)ethyl]-6-phenylpyridin-2-amine
CID 133408928
N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103901284
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine (CID 75504720) is N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine is CC(NCc1c(F)cccc1[N+](=O)[O-])C1CCCO1.
What is the InChIKey of N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is HFMHUWXLCGNQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(13-6-3-7-19-13)15-8-10-11(14)4-2-5-12(10)16(17)18/h2,4-5,9,13,15H,3,6-8H2,1H3.
What are the key properties of N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine?
N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 268.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-6-nitrophenyl)methyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 75504720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).