N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline

C15H19F3N2O5S — CID 133405796

IUPACN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CC1(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C15H19F3N2O5S/c1-26(23,24)10-14(4-6-25-7-5-14)9-19-12-3-2-11(15(16,17)18)8-13(12)20(21)22/h2-3,8,19H,4-7,9-10H2,1H3
InChIKeyXPPSERVJGJVHKE-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.87
Rot. Bonds6

About N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 133405796) has the molecular formula C15H19F3N2O5S and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID133405796
Molecular FormulaC15H19F3N2O5S
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CC1(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C15H19F3N2O5S/c1-26(23,24)10-14(4-6-25-7-5-14)9-19-12-3-2-11(15(16,17)18)8-13(12)20(21)22/h2-3,8,19H,4-7,9-10H2,1H3
InChIKeyXPPSERVJGJVHKE-UHFFFAOYSA-N
XLogP2.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
CID 133405865
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
CID 133286596
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 27664660
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 133405796) is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline is CS(=O)(=O)CC1(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is XPPSERVJGJVHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S/c1-26(23,24)10-14(4-6-25-7-5-14)9-19-12-3-2-11(15(16,17)18)8-13(12)20(21)22/h2-3,8,19H,4-7,9-10H2,1H3.
What are the key properties of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 396.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133405796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).