2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline

C12H15F3N2O4S — CID 55346492

IUPAC2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
SMILESCCC(CC)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O4S/c1-3-8(4-2)16-10-6-5-9(7-11(10)17(18)19)22(20,21)12(13,14)15/h5-8,16H,3-4H2,1-2H3
InChIKeyOWTLEUMFYOSZOZ-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.49
Rot. Bonds6

About 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline

2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline (PubChem CID 55346492) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
PubChem CID55346492
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
SMILESCCC(CC)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O4S/c1-3-8(4-2)16-10-6-5-9(7-11(10)17(18)19)22(20,21)12(13,14)15/h5-8,16H,3-4H2,1-2H3
InChIKeyOWTLEUMFYOSZOZ-UHFFFAOYSA-N
XLogP3.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.49
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-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133355632
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892
(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794891
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
CID 86602208
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline (CID 55346492) is 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline is CCC(CC)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is OWTLEUMFYOSZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4S/c1-3-8(4-2)16-10-6-5-9(7-11(10)17(18)19)22(20,21)12(13,14)15/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline?
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 340.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 55346492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).