4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine

C10H21F2N3O2S — CID 43252285

IUPAC4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H21F2N3O2S/c11-10(12)18(16,17)15-7-3-6-14(8-9-15)5-2-1-4-13/h10H,1-9,13H2
InChIKeyPJHLWSQITLXMSY-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.29
Rot. Bonds6

About 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 43252285) has the molecular formula C10H21F2N3O2S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID43252285
Molecular FormulaC10H21F2N3O2S
Molecular Weight285.36 g/mol
Exact Mass285.13
IUPAC Name4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H21F2N3O2S/c11-10(12)18(16,17)15-7-3-6-14(8-9-15)5-2-1-4-13/h10H,1-9,13H2
InChIKeyPJHLWSQITLXMSY-UHFFFAOYSA-N
XLogP0.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(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
2-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 43252244
4-[4-(Difluoromethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 43252267
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
N-(2-aminoethyl)-N-butyl-1,1-difluoromethanesulfonamide
CID 63765226

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine (CID 43252285) is 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine is NCCCCN1CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is PJHLWSQITLXMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F2N3O2S/c11-10(12)18(16,17)15-7-3-6-14(8-9-15)5-2-1-4-13/h10H,1-9,13H2.
What are the key properties of 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 285.36 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfonyl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 43252285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).