N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline

C12H14F2N2O2 — CID 103828666

IUPACN-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
SMILESCC(C)(Nc1c(F)cc([N+](=O)[O-])cc1F)C1CC1
InChIInChI=1S/C12H14F2N2O2/c1-12(2,7-3-4-7)15-11-9(13)5-8(16(17)18)6-10(11)14/h5-7,15H,3-4H2,1-2H3
InChIKeyAFVGTANWMCPBDG-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.47
Rot. Bonds4

About N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline

N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline (PubChem CID 103828666) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
PubChem CID103828666
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC NameN-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
SMILESCC(C)(Nc1c(F)cc([N+](=O)[O-])cc1F)C1CC1
InChIInChI=1S/C12H14F2N2O2/c1-12(2,7-3-4-7)15-11-9(13)5-8(16(17)18)6-10(11)14/h5-7,15H,3-4H2,1-2H3
InChIKeyAFVGTANWMCPBDG-UHFFFAOYSA-N
XLogP3.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.47
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

(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 96542885
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
CID 64669460
2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
N-(2,6-difluoro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873049
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 103828575
2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
N-(4-tert-butylcyclohexyl)-2-fluoro-5-nitroaniline
CID 43719057
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline?
The IUPAC name of N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline (CID 103828666) is N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline.
What is the SMILES notation for N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline?
The canonical SMILES for N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline is CC(C)(Nc1c(F)cc([N+](=O)[O-])cc1F)C1CC1.
What is the InChIKey of N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline?
The InChIKey is AFVGTANWMCPBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-12(2,7-3-4-7)15-11-9(13)5-8(16(17)18)6-10(11)14/h5-7,15H,3-4H2,1-2H3.
What are the key properties of N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline?
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline has a molecular weight of 256.25 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline is sourced from PubChem (CID 103828666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).