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

C11H9ClFN3O3 — CID 106373673

IUPAC4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCc1cnc(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H9ClFN3O3/c1-6-4-15-11(19-6)5-14-9-3-8(13)7(12)2-10(9)16(17)18/h2-4,14H,5H2,1H3
InChIKeyRTCQFFJFUCOBLK-UHFFFAOYSA-N
MW285.66 g/mol
LogP3.30
Rot. Bonds4

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

4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (PubChem CID 106373673) has the molecular formula C11H9ClFN3O3 and a molecular weight of 285.66 g/mol. Its IUPAC name is 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
PubChem CID106373673
Molecular FormulaC11H9ClFN3O3
Molecular Weight285.66 g/mol
Exact Mass285.03
IUPAC Name4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCc1cnc(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H9ClFN3O3/c1-6-4-15-11(19-6)5-14-9-3-8(13)7(12)2-10(9)16(17)18/h2-4,14H,5H2,1H3
InChIKeyRTCQFFJFUCOBLK-UHFFFAOYSA-N
XLogP3.30
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 53.30
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

5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
CID 106373840
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078
2-chloro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
CID 167970186
2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (CID 106373673) is 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is Cc1cnc(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is RTCQFFJFUCOBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O3/c1-6-4-15-11(19-6)5-14-9-3-8(13)7(12)2-10(9)16(17)18/h2-4,14H,5H2,1H3.
What are the key properties of 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 285.66 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 106373673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).