2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine

C8H17F2N3O2S — CID 43252244

IUPAC2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H17F2N3O2S/c9-8(10)16(14,15)13-4-1-3-12(5-2-11)6-7-13/h8H,1-7,11H2
InChIKeyNMQAUKFIPCTBJF-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.49
Rot. Bonds4

About 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine

2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine (PubChem CID 43252244) has the molecular formula C8H17F2N3O2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
PubChem CID43252244
Molecular FormulaC8H17F2N3O2S
Molecular Weight257.31 g/mol
Exact Mass257.10
IUPAC Name2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H17F2N3O2S/c9-8(10)16(14,15)13-4-1-3-12(5-2-11)6-7-13/h8H,1-7,11H2
InChIKeyNMQAUKFIPCTBJF-UHFFFAOYSA-N
XLogP-0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 90298056
4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 156294138
1-(Trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
CID 175452363
1-(Difluoromethylsulfonyl)-1,4-diazepane
CID 28606474
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 43251278
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43251465
4-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
CID 43252285
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43252320
5-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43252342
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43252362
1-(Trifluoromethylsulfonyl)-1,4-diazepane
CID 43361738
1,1-difluoro-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 43443244

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine (CID 43252244) is 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
The InChIKey is NMQAUKFIPCTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O2S/c9-8(10)16(14,15)13-4-1-3-12(5-2-11)6-7-13/h8H,1-7,11H2.
What are the key properties of 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine?
2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine has a molecular weight of 257.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 43252244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).