2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline

C11H12F2N2O2 — CID 103828448

IUPAC2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
SMILESCC1CC1CNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F2N2O2/c1-6-2-7(6)5-14-11-9(12)3-8(15(16)17)4-10(11)13/h3-4,6-7,14H,2,5H2,1H3
InChIKeyULNVRRXDZBMCAR-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.94
Rot. Bonds4

About 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline

2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline (PubChem CID 103828448) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
PubChem CID103828448
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
SMILESCC1CC1CNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F2N2O2/c1-6-2-7(6)5-14-11-9(12)3-8(15(16)17)4-10(11)13/h3-4,6-7,14H,2,5H2,1H3
InChIKeyULNVRRXDZBMCAR-UHFFFAOYSA-N
XLogP2.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.94
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

2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
CID 103828666
2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 103828575
N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
CID 102609234
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
N-(2,6-difluoro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873049
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
CID 104952979

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline (CID 103828448) is 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline is CC1CC1CNc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
The InChIKey is ULNVRRXDZBMCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-6-2-7(6)5-14-11-9(12)3-8(15(16)17)4-10(11)13/h3-4,6-7,14H,2,5H2,1H3.
What are the key properties of 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline?
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline has a molecular weight of 242.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline is sourced from PubChem (CID 103828448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).