N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline

C12H14F2N2O3 — CID 102609234

IUPACN-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
SMILESCCOC1CC(Nc2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H14F2N2O3/c1-2-19-9-3-7(4-9)15-12-10(13)5-8(16(17)18)6-11(12)14/h5-7,9,15H,2-4H2,1H3
InChIKeyKPWJEUPGEFSUKK-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.85
Rot. Bonds5

About N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline

N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline (PubChem CID 102609234) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
PubChem CID102609234
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC NameN-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
SMILESCCOC1CC(Nc2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H14F2N2O3/c1-2-19-9-3-7(4-9)15-12-10(13)5-8(16(17)18)6-11(12)14/h5-7,9,15H,2-4H2,1H3
InChIKeyKPWJEUPGEFSUKK-UHFFFAOYSA-N
XLogP2.85
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.85
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

2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636
2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061868
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
N-(2,6-difluoro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873049
5-chloro-N-(3-ethoxycyclobutyl)-3-fluoropyridin-2-amine
CID 102609279
5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide
CID 102609499
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
CID 113439946
N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
CID 112561869

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline?
The IUPAC name of N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline (CID 102609234) is N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline.
What is the SMILES notation for N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline?
The canonical SMILES for N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline is CCOC1CC(Nc2c(F)cc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline?
The InChIKey is KPWJEUPGEFSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-2-19-9-3-7(4-9)15-12-10(13)5-8(16(17)18)6-11(12)14/h5-7,9,15H,2-4H2,1H3.
What are the key properties of N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline?
N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline has a molecular weight of 272.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline is sourced from PubChem (CID 102609234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).