[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone

C21H16F2N2O6 — CID 10646275

IUPAC[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)C1C(C(=O)c2ccc(F)c([N+](=O)[O-])c2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H16F2N2O6/c22-14-5-3-12(8-16(14)24(28)29)20(26)18-10-1-2-11(7-10)19(18)21(27)13-4-6-15(23)17(9-13)25(30)31/h3-6,8-11,18-19H,1-2,7H2/t10-,11+,18?,19?
InChIKeyRHVTXQPJURRBAT-PPFQZGAJSA-N
MW430.36 g/mol
LogP4.51
Rot. Bonds6

About [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone

[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone (PubChem CID 10646275) has the molecular formula C21H16F2N2O6 and a molecular weight of 430.36 g/mol. Its IUPAC name is [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
PubChem CID10646275
Molecular FormulaC21H16F2N2O6
Molecular Weight430.36 g/mol
Exact Mass430.10
IUPAC Name[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)C1C(C(=O)c2ccc(F)c([N+](=O)[O-])c2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H16F2N2O6/c22-14-5-3-12(8-16(14)24(28)29)20(26)18-10-1-2-11(7-10)19(18)21(27)13-4-6-15(23)17(9-13)25(30)31/h3-6,8-11,18-19H,1-2,7H2/t10-,11+,18?,19?
InChIKeyRHVTXQPJURRBAT-PPFQZGAJSA-N
XLogP4.51
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.51
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-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 102861526
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 737724
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
(1S,2S,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7065620
4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone?
The IUPAC name of [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone (CID 10646275) is [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone.
What is the SMILES notation for [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone?
The canonical SMILES for [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone is O=C(c1ccc(F)c([N+](=O)[O-])c1)C1C(C(=O)c2ccc(F)c([N+](=O)[O-])c2)[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone?
The InChIKey is RHVTXQPJURRBAT-PPFQZGAJSA-N. The full InChI is InChI=1S/C21H16F2N2O6/c22-14-5-3-12(8-16(14)24(28)29)20(26)18-10-1-2-11(7-10)19(18)21(27)13-4-6-15(23)17(9-13)25(30)31/h3-6,8-11,18-19H,1-2,7H2/t10-,11+,18?,19?.
What are the key properties of [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone?
[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone has a molecular weight of 430.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 10646275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).