N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

C11H11ClFNO2S — CID 102615771

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCc2cc(F)ccc2Cl)C1
InChIInChI=1S/C11H11ClFNO2S/c12-11-2-1-9(13)5-8(11)6-14-10-3-4-17(15,16)7-10/h1-5,10,14H,6-7H2
InChIKeyGDMFESXJLCLETE-UHFFFAOYSA-N
MW275.73 g/mol
LogP1.88
Rot. Bonds3

About N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 102615771) has the molecular formula C11H11ClFNO2S and a molecular weight of 275.73 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID102615771
Molecular FormulaC11H11ClFNO2S
Molecular Weight275.73 g/mol
Exact Mass275.02
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCc2cc(F)ccc2Cl)C1
InChIInChI=1S/C11H11ClFNO2S/c12-11-2-1-9(13)5-8(11)6-14-10-3-4-17(15,16)7-10/h1-5,10,14H,6-7H2
InChIKeyGDMFESXJLCLETE-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77099054
2-chloro-6-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]phenol
CID 112606991
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
CID 102478597
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791
N-[(2-chloro-5-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 102615642
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114123298
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-diethyloxan-4-amine
CID 102615898
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102615607
2-[(2-chloro-5-fluorophenyl)methylamino]-2-cyclopropylacetic acid
CID 102616831

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 102615771) is N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCc2cc(F)ccc2Cl)C1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is GDMFESXJLCLETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2S/c12-11-2-1-9(13)5-8(11)6-14-10-3-4-17(15,16)7-10/h1-5,10,14H,6-7H2.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 275.73 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 102615771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).