3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine

C11H21F2NO2S — CID 70652457

IUPAC3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C11H21F2NO2S/c1-14-7-2-8-17(15,16)9-10-3-5-11(12,13)6-4-10/h10,14H,2-9H2,1H3
InChIKeyQYFGVVYKMVZHCI-UHFFFAOYSA-N
MW269.36 g/mol
LogP1.84
Rot. Bonds6

About 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine

3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine (PubChem CID 70652457) has the molecular formula C11H21F2NO2S and a molecular weight of 269.36 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
PubChem CID70652457
Molecular FormulaC11H21F2NO2S
Molecular Weight269.36 g/mol
Exact Mass269.13
IUPAC Name3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C11H21F2NO2S/c1-14-7-2-8-17(15,16)9-10-3-5-11(12,13)6-4-10/h10,14H,2-9H2,1H3
InChIKeyQYFGVVYKMVZHCI-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine (CID 70652457) is 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine is CNCCCS(=O)(=O)CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine?
The InChIKey is QYFGVVYKMVZHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO2S/c1-14-7-2-8-17(15,16)9-10-3-5-11(12,13)6-4-10/h10,14H,2-9H2,1H3.
What are the key properties of 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine?
3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine has a molecular weight of 269.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine is sourced from PubChem (CID 70652457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).