N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine

C14H20FNO3S — CID 43679835

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(C)NC2(C)CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H20FNO3S/c1-10(11-4-5-13(19-3)12(15)8-11)16-14(2)6-7-20(17,18)9-14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyUNZXAWYDSSEHAX-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.06
Rot. Bonds4

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43679835) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43679835
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(C)NC2(C)CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H20FNO3S/c1-10(11-4-5-13(19-3)12(15)8-11)16-14(2)6-7-20(17,18)9-14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyUNZXAWYDSSEHAX-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43679835) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine is COc1ccc(C(C)NC2(C)CCS(=O)(=O)C2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is UNZXAWYDSSEHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-10(11-4-5-13(19-3)12(15)8-11)16-14(2)6-7-20(17,18)9-14/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 301.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).