2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline

C12H14F2N2O3 — CID 82836087

IUPAC2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
SMILESCC1CCC(CNc2c(F)cc(F)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H14F2N2O3/c1-7-2-3-9(19-7)6-15-12-10(14)4-8(13)5-11(12)16(17)18/h4-5,7,9,15H,2-3,6H2,1H3
InChIKeyJSUDMJCAMVYDBI-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.85
Rot. Bonds4

About 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline

2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline (PubChem CID 82836087) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
PubChem CID82836087
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
SMILESCC1CCC(CNc2c(F)cc(F)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H14F2N2O3/c1-7-2-3-9(19-7)6-15-12-10(14)4-8(13)5-11(12)16(17)18/h4-5,7,9,15H,2-3,6H2,1H3
InChIKeyJSUDMJCAMVYDBI-UHFFFAOYSA-N
XLogP2.85
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.85
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-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
CID 81310749
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
N-(2,4-dimethylcyclohexyl)-2,4-difluoro-6-nitroaniline
CID 81310957
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline (CID 82836087) is 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline is CC1CCC(CNc2c(F)cc(F)cc2[N+](=O)[O-])O1.
What is the InChIKey of 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline?
The InChIKey is JSUDMJCAMVYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-7-2-3-9(19-7)6-15-12-10(14)4-8(13)5-11(12)16(17)18/h4-5,7,9,15H,2-3,6H2,1H3.
What are the key properties of 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline?
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline has a molecular weight of 272.25 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 82836087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).