N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine

C22H20FN3O2 — CID 174481444

IUPACN-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine
SMILESCN1CC(Nc2ccc([N+](=O)[O-])cc2F)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20FN3O2/c1-25-15-21(24-20-13-12-18(26(27)28)14-19(20)23)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21,24H,15H2,1H3
InChIKeyXPJSMWBEQBZPFM-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.40
Rot. Bonds5

About N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine

N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine (PubChem CID 174481444) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine
PubChem CID174481444
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC NameN-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine
SMILESCN1CC(Nc2ccc([N+](=O)[O-])cc2F)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20FN3O2/c1-25-15-21(24-20-13-12-18(26(27)28)14-19(20)23)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21,24H,15H2,1H3
InChIKeyXPJSMWBEQBZPFM-UHFFFAOYSA-N
XLogP4.40
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
N-(2,5-dimethylcyclohexyl)-2-fluoro-4-nitroaniline
CID 64762309
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
CID 94156800
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
CID 7360618
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
[1-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine?
The IUPAC name of N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine (CID 174481444) is N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine.
What is the SMILES notation for N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine?
The canonical SMILES for N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine is CN1CC(Nc2ccc([N+](=O)[O-])cc2F)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine?
The InChIKey is XPJSMWBEQBZPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-25-15-21(24-20-13-12-18(26(27)28)14-19(20)23)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21,24H,15H2,1H3.
What are the key properties of N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine?
N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine has a molecular weight of 377.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine is sourced from PubChem (CID 174481444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).