4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline

C13H17F2NO3S — CID 62350308

IUPAC4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCOCC2)cc1)C(F)F
InChIInChI=1S/C13H17F2NO3S/c14-13(15)20(17,18)12-3-1-11(2-4-12)16-9-10-5-7-19-8-6-10/h1-4,10,13,16H,5-9H2
InChIKeyXOQAEELSUHDNFD-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.52
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline (PubChem CID 62350308) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
PubChem CID62350308
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCOCC2)cc1)C(F)F
InChIInChI=1S/C13H17F2NO3S/c14-13(15)20(17,18)12-3-1-11(2-4-12)16-9-10-5-7-19-8-6-10/h1-4,10,13,16H,5-9H2
InChIKeyXOQAEELSUHDNFD-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(difluoromethylsulfonyl)anilino]methyl]cyclopentan-1-ol
CID 103269700
N-[4-(difluoromethylsulfonyl)phenyl]oxane-4-carboxamide
CID 31972791
4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
CID 115685302
4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline
CID 47983514
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
4-(difluoromethylsulfonyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]aniline
CID 133345973
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline (CID 62350308) is 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline is O=S(=O)(c1ccc(NCC2CCOCC2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline?
The InChIKey is XOQAEELSUHDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c14-13(15)20(17,18)12-3-1-11(2-4-12)16-9-10-5-7-19-8-6-10/h1-4,10,13,16H,5-9H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline has a molecular weight of 305.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62350308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).