N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline

C17H17FN4O2 — CID 133277357

IUPACN-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline
SMILESCCn1c(CCNc2ccc([N+](=O)[O-])cc2F)nc2ccccc21
InChIInChI=1S/C17H17FN4O2/c1-2-21-16-6-4-3-5-15(16)20-17(21)9-10-19-14-8-7-12(22(23)24)11-13(14)18/h3-8,11,19H,2,9-10H2,1H3
InChIKeyOPWYJUXEDIDOFI-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline

N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline (PubChem CID 133277357) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline
PubChem CID133277357
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC NameN-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline
SMILESCCn1c(CCNc2ccc([N+](=O)[O-])cc2F)nc2ccccc21
InChIInChI=1S/C17H17FN4O2/c1-2-21-16-6-4-3-5-15(16)20-17(21)9-10-19-14-8-7-12(22(23)24)11-13(14)18/h3-8,11,19H,2,9-10H2,1H3
InChIKeyOPWYJUXEDIDOFI-UHFFFAOYSA-N
XLogP3.76
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.76
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-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-fluoroaniline
CID 61020055
1-(4-ethoxy-2-fluorophenyl)-3-[2-(1-ethylbenzimidazol-2-yl)ethyl]urea
CID 72904571
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751289
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
CID 78814690
2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
CID 78782208
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]quinazolin-4-amine
CID 133277373
2-fluoro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-nitroaniline
CID 36783664

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline (CID 133277357) is N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline is CCn1c(CCNc2ccc([N+](=O)[O-])cc2F)nc2ccccc21.
What is the InChIKey of N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline?
The InChIKey is OPWYJUXEDIDOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-2-21-16-6-4-3-5-15(16)20-17(21)9-10-19-14-8-7-12(22(23)24)11-13(14)18/h3-8,11,19H,2,9-10H2,1H3.
What are the key properties of N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline?
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline has a molecular weight of 328.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 133277357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).