1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane

C8H15ClF2N2O2S — CID 63397731

IUPAC1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(C(F)F)N1CCCN(CCCl)CC1
InChIInChI=1S/C8H15ClF2N2O2S/c9-2-5-12-3-1-4-13(7-6-12)16(14,15)8(10)11/h8H,1-7H2
InChIKeyNDAIVTYMNKYCKQ-UHFFFAOYSA-N
MW276.74 g/mol
LogP0.79
Rot. Bonds4

About 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane

1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane (PubChem CID 63397731) has the molecular formula C8H15ClF2N2O2S and a molecular weight of 276.74 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane
PubChem CID63397731
Molecular FormulaC8H15ClF2N2O2S
Molecular Weight276.74 g/mol
Exact Mass276.05
IUPAC Name1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(C(F)F)N1CCCN(CCCl)CC1
InChIInChI=1S/C8H15ClF2N2O2S/c9-2-5-12-3-1-4-13(7-6-12)16(14,15)8(10)11/h8H,1-7H2
InChIKeyNDAIVTYMNKYCKQ-UHFFFAOYSA-N
XLogP0.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane (CID 63397731) is 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane is O=S(=O)(C(F)F)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane?
The InChIKey is NDAIVTYMNKYCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF2N2O2S/c9-2-5-12-3-1-4-13(7-6-12)16(14,15)8(10)11/h8H,1-7H2.
What are the key properties of 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane?
1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane has a molecular weight of 276.74 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(difluoromethylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 63397731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).