3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid

C13H20FNO2S — CID 143236319

IUPAC3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
SMILESCC(CC1=CC=CC=CC1)NCC(F)CS(=O)O
InChIInChI=1S/C13H20FNO2S/c1-11(15-9-13(14)10-18(16)17)8-12-6-4-2-3-5-7-12/h2-6,11,13,15H,7-10H2,1H3,(H,16,17)
InChIKeyAYCZJVMFVHSOSE-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.36
Rot. Bonds7

About 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid

3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 143236319) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID143236319
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
SMILESCC(CC1=CC=CC=CC1)NCC(F)CS(=O)O
InChIInChI=1S/C13H20FNO2S/c1-11(15-9-13(14)10-18(16)17)8-12-6-4-2-3-5-7-12/h2-6,11,13,15H,7-10H2,1H3,(H,16,17)
InChIKeyAYCZJVMFVHSOSE-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
CID 143236220
ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
CID 143236302
3-(Cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236352
N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
CID 143236274
3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
CID 143236303
3-[1-[6-Methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]propane-1-sulfonic acid
CID 162604032
2,6-Dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid
CID 67737279
4-[(4-Methylidenecyclopent-2-en-1-yl)amino]butane-1-sulfonic acid
CID 89301417
(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
CID 143236273
(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid
CID 167245801

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid (CID 143236319) is 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid is CC(CC1=CC=CC=CC1)NCC(F)CS(=O)O.
What is the InChIKey of 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is AYCZJVMFVHSOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-11(15-9-13(14)10-18(16)17)8-12-6-4-2-3-5-7-12/h2-6,11,13,15H,7-10H2,1H3,(H,16,17).
What are the key properties of 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid?
3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 273.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 143236319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).