4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline

C12H15F2NO3S — CID 43683893

IUPAC4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCOC2)cc1)C(F)F
InChIInChI=1S/C12H15F2NO3S/c13-12(14)19(16,17)11-3-1-10(2-4-11)15-7-9-5-6-18-8-9/h1-4,9,12,15H,5-8H2
InChIKeyBIXSKMNEMIWDSB-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.13
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43683893) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
PubChem CID43683893
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCOC2)cc1)C(F)F
InChIInChI=1S/C12H15F2NO3S/c13-12(14)19(16,17)11-3-1-10(2-4-11)15-7-9-5-6-18-8-9/h1-4,9,12,15H,5-8H2
InChIKeyBIXSKMNEMIWDSB-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
CID 3286265
N-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethylsulfonyl)aniline
CID 53517316
4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline
CID 61024980
2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
CID 71977936
N-methyl-2-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
CID 97592737
2,2-difluoro-N'-(2-fluoro-4-methylsulfonylphenyl)propane-1,3-diamine
CID 121665016
4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
CID 126799474
Benzenamine, N-2-propyn-1-yl-4-[(trifluoromethyl)sulfonyl]-
CID 10730235
N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 43427555
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
4-(difluoromethylsulfonyl)-N-methylaniline
CID 43455292
Methanidyl-[4-(trifluoromethylsulfonyl)phenyl]azanium
CID 58832430

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline (CID 43683893) is 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline is O=S(=O)(c1ccc(NCC2CCOC2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is BIXSKMNEMIWDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-12(14)19(16,17)11-3-1-10(2-4-11)15-7-9-5-6-18-8-9/h1-4,9,12,15H,5-8H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 291.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43683893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).