N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine

C16H24FNO2S — CID 79433164

IUPACN-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(c1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24FNO2S/c1-16(2,3)18-10-15(12-5-4-6-14(17)9-12)13-7-8-21(19,20)11-13/h4-6,9,13,15,18H,7-8,10-11H2,1-3H3
InChIKeyRYNCTUJHUJWYQH-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.73
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine

N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine (PubChem CID 79433164) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
PubChem CID79433164
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(c1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24FNO2S/c1-16(2,3)18-10-15(12-5-4-6-14(17)9-12)13-7-8-21(19,20)11-13/h4-6,9,13,15,18H,7-8,10-11H2,1-3H3
InChIKeyRYNCTUJHUJWYQH-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 79430969
N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
CID 79430224
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 79438276
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
CID 79422119
N-[2-cyclopropyl-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 113456690
2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
CID 79431152
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
N-tert-butyl-2-(3-fluorophenyl)-5-methylhexan-1-amine
CID 79441221
N-[2-cyclohexyl-2-(3-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 82932645

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine (CID 79433164) is N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine is CC(C)(C)NCC(c1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine?
The InChIKey is RYNCTUJHUJWYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-16(2,3)18-10-15(12-5-4-6-14(17)9-12)13-7-8-21(19,20)11-13/h4-6,9,13,15,18H,7-8,10-11H2,1-3H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine?
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine has a molecular weight of 313.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79433164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).