2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline

C13H16F2N2O2 — CID 103561398

IUPAC2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
SMILESCC(C)C1CC(Nc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-7(2)8-3-9(4-8)16-12-6-13(17(18)19)11(15)5-10(12)14/h5-9,16H,3-4H2,1-2H3
InChIKeySIOYMTNXWOCAPJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.72
Rot. Bonds4

About 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline

2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline (PubChem CID 103561398) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
PubChem CID103561398
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
SMILESCC(C)C1CC(Nc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-7(2)8-3-9(4-8)16-12-6-13(17(18)19)11(15)5-10(12)14/h5-9,16H,3-4H2,1-2H3
InChIKeySIOYMTNXWOCAPJ-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43787026
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169
N-(2,4-difluoro-5-nitrophenyl)propane-1-sulfonamide
CID 60731623

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
The IUPAC name of 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline (CID 103561398) is 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
The canonical SMILES for 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline is CC(C)C1CC(Nc2cc([N+](=O)[O-])c(F)cc2F)C1.
What is the InChIKey of 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
The InChIKey is SIOYMTNXWOCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-7(2)8-3-9(4-8)16-12-6-13(17(18)19)11(15)5-10(12)14/h5-9,16H,3-4H2,1-2H3.
What are the key properties of 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline?
2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline has a molecular weight of 270.28 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline is sourced from PubChem (CID 103561398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).