2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline

C13H13F2N3O3 — CID 106388836

IUPAC2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
SMILESCc1cnc(C(C)Nc2ccc([N+](=O)[O-])cc2C(F)F)o1
InChIInChI=1S/C13H13F2N3O3/c1-7-6-16-13(21-7)8(2)17-11-4-3-9(18(19)20)5-10(11)12(14)15/h3-6,8,12,17H,1-2H3
InChIKeyJSILGIIZUICQBW-UHFFFAOYSA-N
MW297.26 g/mol
LogP4.00
Rot. Bonds5

About 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline

2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline (PubChem CID 106388836) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
PubChem CID106388836
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
SMILESCc1cnc(C(C)Nc2ccc([N+](=O)[O-])cc2C(F)F)o1
InChIInChI=1S/C13H13F2N3O3/c1-7-6-16-13(21-7)8(2)17-11-4-3-9(18(19)20)5-10(11)12(14)15/h3-6,8,12,17H,1-2H3
InChIKeyJSILGIIZUICQBW-UHFFFAOYSA-N
XLogP4.00
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 54.00
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-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106388770
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitropyridin-3-amine
CID 103946656
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118
2-fluoro-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,4-diamine
CID 106387593
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline (CID 106388836) is 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline is Cc1cnc(C(C)Nc2ccc([N+](=O)[O-])cc2C(F)F)o1.
What is the InChIKey of 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
The InChIKey is JSILGIIZUICQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-7-6-16-13(21-7)8(2)17-11-4-3-9(18(19)20)5-10(11)12(14)15/h3-6,8,12,17H,1-2H3.
What are the key properties of 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline?
2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline has a molecular weight of 297.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106388836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).