N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline

C13H16F2N2O4S — CID 133417893

IUPACN-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C13H16F2N2O4S/c1-8(9-3-2-4-9)16-11-6-5-10(7-12(11)17(18)19)22(20,21)13(14)15/h5-9,13,16H,2-4H2,1H3
InChIKeyKLAOJYOCGRTAOF-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.19
Rot. Bonds6

About N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline

N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline (PubChem CID 133417893) has the molecular formula C13H16F2N2O4S and a molecular weight of 334.34 g/mol. Its IUPAC name is N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
PubChem CID133417893
Molecular FormulaC13H16F2N2O4S
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC NameN-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C13H16F2N2O4S/c1-8(9-3-2-4-9)16-11-6-5-10(7-12(11)17(18)19)22(20,21)13(14)15/h5-9,13,16H,2-4H2,1H3
InChIKeyKLAOJYOCGRTAOF-UHFFFAOYSA-N
XLogP3.19
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
CID 133304069
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
N-(1-cyclopentylethyl)-2,5-dimethyl-4-nitroaniline
CID 103144991
4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62047256
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
N-(1-cyclohexylethyl)-2,5-dimethyl-4-nitroaniline
CID 103145121
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
The IUPAC name of N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline (CID 133417893) is N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline.
What is the SMILES notation for N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
The canonical SMILES for N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
The InChIKey is KLAOJYOCGRTAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4S/c1-8(9-3-2-4-9)16-11-6-5-10(7-12(11)17(18)19)22(20,21)13(14)15/h5-9,13,16H,2-4H2,1H3.
What are the key properties of N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline has a molecular weight of 334.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 133417893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).