3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine

C10H21F2N3O2S — CID 43252320

IUPAC3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
SMILESCC(CN)CN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H21F2N3O2S/c1-9(7-13)8-14-3-2-4-15(6-5-14)18(16,17)10(11)12/h9-10H,2-8,13H2,1H3
InChIKeyZQPBVAIBQJCAGZ-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.14
Rot. Bonds5

About 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine

3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine (PubChem CID 43252320) has the molecular formula C10H21F2N3O2S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
PubChem CID43252320
Molecular FormulaC10H21F2N3O2S
Molecular Weight285.36 g/mol
Exact Mass285.13
IUPAC Name3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
SMILESCC(CN)CN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H21F2N3O2S/c1-9(7-13)8-14-3-2-4-15(6-5-14)18(16,17)10(11)12/h9-10H,2-8,13H2,1H3
InChIKeyZQPBVAIBQJCAGZ-UHFFFAOYSA-N
XLogP0.14
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.14
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
N-(2-aminoethyl)-N-(3,3,3-trifluoro-2-methylpropyl)methanesulfonamide
CID 166776011
1-(Difluoromethylsulfonyl)-1,4-diazepane
CID 28606474
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43251465
2-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 43252244
4-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
CID 43252285
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 43252302
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
N-(3-amino-2-methylpropyl)-N-ethyl-1,1-difluoromethanesulfonamide
CID 61574400
N-(3-aminopropyl)-1,1-difluoro-N-(2-methylpropyl)methanesulfonamide
CID 61664905

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine (CID 43252320) is 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine is CC(CN)CN1CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
The InChIKey is ZQPBVAIBQJCAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F2N3O2S/c1-9(7-13)8-14-3-2-4-15(6-5-14)18(16,17)10(11)12/h9-10H,2-8,13H2,1H3.
What are the key properties of 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine has a molecular weight of 285.36 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 43252320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).