1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine

C15H20FNO2S — CID 61057224

IUPAC1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine
SMILESO=S1(=O)CCC(CNC(c2ccc(F)cc2)C2CC2)C1
InChIInChI=1S/C15H20FNO2S/c16-14-5-3-13(4-6-14)15(12-1-2-12)17-9-11-7-8-20(18,19)10-11/h3-6,11-12,15,17H,1-2,7-10H2
InChIKeyPEHUZCJFMJXSIH-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.30
Rot. Bonds5

About 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine

1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 61057224) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID61057224
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine
SMILESO=S1(=O)CCC(CNC(c2ccc(F)cc2)C2CC2)C1
InChIInChI=1S/C15H20FNO2S/c16-14-5-3-13(4-6-14)15(12-1-2-12)17-9-11-7-8-20(18,19)10-11/h3-6,11-12,15,17H,1-2,7-10H2
InChIKeyPEHUZCJFMJXSIH-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)methanamine
CID 43756811
1-cyclobutyl-1-(4-fluorophenyl)-N-(piperidin-4-ylmethyl)methanamine
CID 119932506
2-cyclopropyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 110419539
N-[cyclopropyl-(4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570678
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 79438276
N-cyclopropyl-2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]acetamide
CID 43777996
(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 93462942
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 115708242
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
N-[cyclopropyl-(4-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 113350066
N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 43767716

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine (CID 61057224) is 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine is O=S1(=O)CCC(CNC(c2ccc(F)cc2)C2CC2)C1.
What is the InChIKey of 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is PEHUZCJFMJXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-14-5-3-13(4-6-14)15(12-1-2-12)17-9-11-7-8-20(18,19)10-11/h3-6,11-12,15,17H,1-2,7-10H2.
What are the key properties of 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine?
1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 297.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 61057224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).