3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid

C10H19F2NO2S — CID 58692053

IUPAC3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNCC1CCCCC1
InChIInChI=1S/C10H19F2NO2S/c11-10(12,8-16(14)15)7-13-6-9-4-2-1-3-5-9/h9,13H,1-8H2,(H,14,15)
InChIKeyWQYDVBBSEMWWCR-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.01
Rot. Bonds6

About 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid

3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58692053) has the molecular formula C10H19F2NO2S and a molecular weight of 255.33 g/mol. Its IUPAC name is 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid
PubChem CID58692053
Molecular FormulaC10H19F2NO2S
Molecular Weight255.33 g/mol
Exact Mass255.11
IUPAC Name3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNCC1CCCCC1
InChIInChI=1S/C10H19F2NO2S/c11-10(12,8-16(14)15)7-13-6-9-4-2-1-3-5-9/h9,13H,1-8H2,(H,14,15)
InChIKeyWQYDVBBSEMWWCR-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid (CID 58692053) is 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid is O=S(O)CC(F)(F)CNCC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is WQYDVBBSEMWWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NO2S/c11-10(12,8-16(14)15)7-13-6-9-4-2-1-3-5-9/h9,13H,1-8H2,(H,14,15).
What are the key properties of 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 255.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylamino)-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58692053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).