N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C15H13FN4O3 — CID 174055453

IUPACN-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCN(Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C15H13FN4O3/c1-2-19(9-10-3-5-11(16)6-4-10)12-7-8-13(20(21)22)15-14(12)17-23-18-15/h3-8H,2,9H2,1H3
InChIKeyDKLZCIPHQCFHDH-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.30
Rot. Bonds5

About N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 174055453) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID174055453
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC NameN-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCN(Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C15H13FN4O3/c1-2-19(9-10-3-5-11(16)6-4-10)12-7-8-13(20(21)22)15-14(12)17-23-18-15/h3-8H,2,9H2,1H3
InChIKeyDKLZCIPHQCFHDH-UHFFFAOYSA-N
XLogP3.30
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 59827347
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63479877
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine
CID 145417322
7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6617215
methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
CID 176901672
N-ethyl-5-fluoro-2-nitro-N-propylaniline
CID 142511621
2-(N-ethyl-4-fluoro-2-nitroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 9113030

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 174055453) is N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CCN(Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is DKLZCIPHQCFHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c1-2-19(9-10-3-5-11(16)6-4-10)12-7-8-13(20(21)22)15-14(12)17-23-18-15/h3-8H,2,9H2,1H3.
What are the key properties of N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 316.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 174055453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).