1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide

C7H16F2N2O2S — CID 43606719

IUPAC1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C7H16F2N2O2S/c1-6(2)10-4-3-5-11-14(12,13)7(8)9/h6-7,10-11H,3-5H2,1-2H3
InChIKeyPKCGWBVJZQIABX-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.52
Rot. Bonds7

About 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide

1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide (PubChem CID 43606719) has the molecular formula C7H16F2N2O2S and a molecular weight of 230.28 g/mol. Its IUPAC name is 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide
PubChem CID43606719
Molecular FormulaC7H16F2N2O2S
Molecular Weight230.28 g/mol
Exact Mass230.09
IUPAC Name1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C7H16F2N2O2S/c1-6(2)10-4-3-5-11-14(12,13)7(8)9/h6-7,10-11H,3-5H2,1-2H3
InChIKeyPKCGWBVJZQIABX-UHFFFAOYSA-N
XLogP0.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide (CID 43606719) is 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide is CC(C)NCCCNS(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide?
The InChIKey is PKCGWBVJZQIABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16F2N2O2S/c1-6(2)10-4-3-5-11-14(12,13)7(8)9/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide?
1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide has a molecular weight of 230.28 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[3-(propan-2-ylamino)propyl]methanesulfonamide is sourced from PubChem (CID 43606719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).