4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline

C14H20F2N2O2S — CID 106619501

IUPAC4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCN(CC1CCCN1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H20F2N2O2S/c1-2-18(10-11-4-3-9-17-11)12-5-7-13(8-6-12)21(19,20)14(15)16/h5-8,11,14,17H,2-4,9-10H2,1H3
InChIKeyQTALXXOEBKVKOF-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.26
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619501) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619501
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCN(CC1CCCN1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H20F2N2O2S/c1-2-18(10-11-4-3-9-17-11)12-5-7-13(8-6-12)21(19,20)14(15)16/h5-8,11,14,17H,2-4,9-10H2,1H3
InChIKeyQTALXXOEBKVKOF-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azocan-2-ylmethyl)-N-ethylaniline
CID 114240324
2-[4-(difluoromethylsulfonyl)phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511600
N'-[4-(difluoromethylsulfonyl)phenyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 62585680
5-[ethyl(pyrrolidin-2-ylmethyl)amino]pyridine-2-carbonitrile
CID 106619532
N-ethyl-4-[methyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide
CID 106618597
N-ethyl-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 102819482
3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607931
N-ethyl-2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 28598067
N,N-dimethyl-4-[methyl(piperidin-2-ylmethyl)amino]benzenesulfonamide
CID 106642118
4-fluoro-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609631
N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106620257
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619501) is 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline is CCN(CC1CCCN1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is QTALXXOEBKVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-2-18(10-11-4-3-9-17-11)12-5-7-13(8-6-12)21(19,20)14(15)16/h5-8,11,14,17H,2-4,9-10H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 318.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).