2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide

C15H11Cl2F2N3O3 — CID 2845121

IUPAC2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H11Cl2F2N3O3/c16-10-7-13(19)12(18)6-9(10)15(23)21-4-3-20-14-2-1-8(22(24)25)5-11(14)17/h1-2,5-7,20H,3-4H2,(H,21,23)
InChIKeyAMAJBGDNDWMKGP-UHFFFAOYSA-N
MW390.17 g/mol
LogP4.02
Rot. Bonds6

About 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide

2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide (PubChem CID 2845121) has the molecular formula C15H11Cl2F2N3O3 and a molecular weight of 390.17 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide
PubChem CID2845121
Molecular FormulaC15H11Cl2F2N3O3
Molecular Weight390.17 g/mol
Exact Mass389.01
IUPAC Name2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H11Cl2F2N3O3/c16-10-7-13(19)12(18)6-9(10)15(23)21-4-3-20-14-2-1-8(22(24)25)5-11(14)17/h1-2,5-7,20H,3-4H2,(H,21,23)
InChIKeyAMAJBGDNDWMKGP-UHFFFAOYSA-N
XLogP4.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[(2-chloro-5-nitrophenyl)carbamoyl]-4,5-difluorobenzamide
CID 11567289
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide (CID 2845121) is 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide?
The InChIKey is AMAJBGDNDWMKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F2N3O3/c16-10-7-13(19)12(18)6-9(10)15(23)21-4-3-20-14-2-1-8(22(24)25)5-11(14)17/h1-2,5-7,20H,3-4H2,(H,21,23).
What are the key properties of 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide?
2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide has a molecular weight of 390.17 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide is sourced from PubChem (CID 2845121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).