3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine

C11H13F2NO2S — CID 82934572

IUPAC3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2ccc(F)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C11H13F2NO2S/c12-9-2-1-8(5-10(9)13)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyHYFAJUJUJGPZPI-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.02
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine

3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 82934572) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID82934572
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2ccc(F)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C11H13F2NO2S/c12-9-2-1-8(5-10(9)13)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyHYFAJUJUJGPZPI-UHFFFAOYSA-N
XLogP1.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 114861676
3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 115338085
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
1-[(4-fluoro-3-methylsulfonylphenyl)methyl]cyclopropan-1-amine
CID 117360007
1-[(3,4-difluorophenyl)methyl]-4-propylcycloheptan-1-amine
CID 82919808
4-[[1-(chloromethyl)cyclopropyl]methyl]-1,2-difluorobenzene
CID 82935489
[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 78992044
1-[(4-cyclopropyl-3-fluorophenyl)methyl]cyclopropan-1-amine
CID 117293738
4-[[1-(1-bromoethyl)cyclopropyl]methyl]-1,2-difluorobenzene
CID 106798665
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolan-3-amine
CID 105470640
3-[(3,4-difluorophenyl)methyl]pyrrolidin-3-ol
CID 82920758
3-[(3,4-difluorophenyl)methyl]-3-fluorocyclobutan-1-amine
CID 112563919

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 82934572) is 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine is NC1(Cc2ccc(F)c(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HYFAJUJUJGPZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c12-9-2-1-8(5-10(9)13)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 261.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 82934572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).