N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine

C14H20FNO3S — CID 107687258

IUPACN-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C14H20FNO3S/c1-2-6-16-9-11-3-4-14(13(15)8-11)19-12-5-7-20(17,18)10-12/h3-4,8,12,16H,2,5-7,9-10H2,1H3
InChIKeyDUPYGBHFRKBGMF-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.89
Rot. Bonds6

About N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine

N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 107687258) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
PubChem CID107687258
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC NameN-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C14H20FNO3S/c1-2-6-16-9-11-3-4-14(13(15)8-11)19-12-5-7-20(17,18)10-12/h3-4,8,12,16H,2,5-7,9-10H2,1H3
InChIKeyDUPYGBHFRKBGMF-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine with MolForge

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Related Compounds

3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 54914729
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
N-[[3-fluoro-4-(4-methylcyclohexyl)oxyphenyl]methyl]-2-methoxyethanamine
CID 107689221
N-[(4-cycloheptyloxy-3-fluorophenyl)methyl]ethanamine
CID 107687057
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
CID 61057658
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
CID 106910300
N-cyclopropyl-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propanamide
CID 107687315
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine (CID 107687258) is N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(OC2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is DUPYGBHFRKBGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-2-6-16-9-11-3-4-14(13(15)8-11)19-12-5-7-20(17,18)10-12/h3-4,8,12,16H,2,5-7,9-10H2,1H3.
What are the key properties of N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 301.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 107687258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).