N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline

C12H14F2N2O4 — CID 107389712

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
SMILESCC1(C)OCC(CNc2c([N+](=O)[O-])ccc(F)c2F)O1
InChIInChI=1S/C12H14F2N2O4/c1-12(2)19-6-7(20-12)5-15-11-9(16(17)18)4-3-8(13)10(11)14/h3-4,7,15H,5-6H2,1-2H3
InChIKeyYIKMLOBXQMTBFO-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.44
Rot. Bonds4

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline (PubChem CID 107389712) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
PubChem CID107389712
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
SMILESCC1(C)OCC(CNc2c([N+](=O)[O-])ccc(F)c2F)O1
InChIInChI=1S/C12H14F2N2O4/c1-12(2)19-6-7(20-12)5-15-11-9(16(17)18)4-3-8(13)10(11)14/h3-4,7,15H,5-6H2,1-2H3
InChIKeyYIKMLOBXQMTBFO-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
CID 62533651
2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
CID 104917974
2,3-difluoro-N-(morpholin-3-ylmethyl)-6-nitroaniline
CID 103549257
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
CID 107389634
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
CID 107389093
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline
CID 155444955
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5,6-trifluoropyridin-2-amine
CID 114156912
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline (CID 107389712) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline is CC1(C)OCC(CNc2c([N+](=O)[O-])ccc(F)c2F)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline?
The InChIKey is YIKMLOBXQMTBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-12(2)19-6-7(20-12)5-15-11-9(16(17)18)4-3-8(13)10(11)14/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline has a molecular weight of 288.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline is sourced from PubChem (CID 107389712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).