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

C11H10FN3O3 — CID 30147587

IUPAC4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2ccc(F)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H10FN3O3/c1-7-4-9(14-18-7)6-13-8-2-3-10(12)11(5-8)15(16)17/h2-5,13H,6H2,1H3
InChIKeyJTLVJCKJMXBWMR-UHFFFAOYSA-N
MW251.22 g/mol
LogP2.64
Rot. Bonds4

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

4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline (PubChem CID 30147587) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
PubChem CID30147587
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2ccc(F)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H10FN3O3/c1-7-4-9(14-18-7)6-13-8-2-3-10(12)11(5-8)15(16)17/h2-5,13H,6H2,1H3
InChIKeyJTLVJCKJMXBWMR-UHFFFAOYSA-N
XLogP2.64
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.64
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-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43719364
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
CID 103398802
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
CID 65341784
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline?
The IUPAC name of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline (CID 30147587) is 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline is Cc1cc(CNc2ccc(F)c([N+](=O)[O-])c2)no1.
What is the InChIKey of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline?
The InChIKey is JTLVJCKJMXBWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-7-4-9(14-18-7)6-13-8-2-3-10(12)11(5-8)15(16)17/h2-5,13H,6H2,1H3.
What are the key properties of 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline?
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline has a molecular weight of 251.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 30147587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).