2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline

C11H9F2N3O3 — CID 106373830

IUPAC2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
SMILESCc1cnc(CNc2c([N+](=O)[O-])ccc(F)c2F)o1
InChIInChI=1S/C11H9F2N3O3/c1-6-4-14-9(19-6)5-15-11-8(16(17)18)3-2-7(12)10(11)13/h2-4,15H,5H2,1H3
InChIKeyBTWOMPBTPNXAKW-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.78
Rot. Bonds4

About 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline

2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline (PubChem CID 106373830) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
PubChem CID106373830
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
SMILESCc1cnc(CNc2c([N+](=O)[O-])ccc(F)c2F)o1
InChIInChI=1S/C11H9F2N3O3/c1-6-4-14-9(19-6)5-15-11-8(16(17)18)3-2-7(12)10(11)13/h2-4,15H,5H2,1H3
InChIKeyBTWOMPBTPNXAKW-UHFFFAOYSA-N
XLogP2.78
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.78
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

4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 114181114
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
CID 106373840
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitro-1,3-thiazol-2-amine
CID 106373712
N-[(2-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534012
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275436

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline?
The IUPAC name of 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline (CID 106373830) is 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline is Cc1cnc(CNc2c([N+](=O)[O-])ccc(F)c2F)o1.
What is the InChIKey of 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline?
The InChIKey is BTWOMPBTPNXAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-6-4-14-9(19-6)5-15-11-8(16(17)18)3-2-7(12)10(11)13/h2-4,15H,5H2,1H3.
What are the key properties of 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline?
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline has a molecular weight of 269.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 106373830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).