N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C12H13F2NO2S — CID 116789155

IUPACN-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCC(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H13F2NO2S/c13-12(14,10-4-2-1-3-5-10)9-15-11-6-7-18(16,17)8-11/h1-7,11,15H,8-9H2
InChIKeyWSSRHJMNQUSBGF-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.68
Rot. Bonds4

About N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 116789155) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID116789155
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC NameN-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCC(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H13F2NO2S/c13-12(14,10-4-2-1-3-5-10)9-15-11-6-7-18(16,17)8-11/h1-7,11,15H,8-9H2
InChIKeyWSSRHJMNQUSBGF-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 73053479
N-benzyltetrahydrothiophen-3-amine 1,1-dioxide
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(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053478
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
4-(Methylsulfonyl)-1-phenylbut-3-en-2-amine
CID 44268335
3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 71930735
1-(3-fluorophenyl)-N-(3-methylsulfonylpropyl)cyclopropan-1-amine
CID 75443076
2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine
CID 75443081
3-Methyl-3-[benzylamino]thiolane-1,1-dione, chloride
CID 2897422
3-(Benzylamino)-2,3-dihydrothiophene 1,1-dioxide
CID 3152854
5-(1-Amino-2-phenylethyl)-2,3-dihydro-1lambda~6~,4lambda~6~-dithiine-1,1,4,4-tetrone
CID 134151208

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 116789155) is N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCC(F)(F)c2ccccc2)C1.
What is the InChIKey of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is WSSRHJMNQUSBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-12(14,10-4-2-1-3-5-10)9-15-11-6-7-18(16,17)8-11/h1-7,11,15H,8-9H2.
What are the key properties of N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 273.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-2-phenylethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 116789155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).