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

C12H11F2N3O3 — CID 106373592

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCc1cnc(CNc2cc(F)cc(F)c2[N+](=O)[O-])o1
InChIInChI=1S/C12H11F2N3O3/c1-2-8-5-16-11(20-8)6-15-10-4-7(13)3-9(14)12(10)17(18)19/h3-5,15H,2,6H2,1H3
InChIKeyIOUKQOOUECMKGW-UHFFFAOYSA-N
MW283.23 g/mol
LogP3.04
Rot. Bonds5

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

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline (PubChem CID 106373592) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
PubChem CID106373592
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCc1cnc(CNc2cc(F)cc(F)c2[N+](=O)[O-])o1
InChIInChI=1S/C12H11F2N3O3/c1-2-8-5-16-11(20-8)6-15-10-4-7(13)3-9(14)12(10)17(18)19/h3-5,15H,2,6H2,1H3
InChIKeyIOUKQOOUECMKGW-UHFFFAOYSA-N
XLogP3.04
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 53.04
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

4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 106373391
1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 114179972
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507763
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
CID 114700950
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline (CID 106373592) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline is CCc1cnc(CNc2cc(F)cc(F)c2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The InChIKey is IOUKQOOUECMKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-2-8-5-16-11(20-8)6-15-10-4-7(13)3-9(14)12(10)17(18)19/h3-5,15H,2,6H2,1H3.
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline has a molecular weight of 283.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 106373592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).