N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine

C12H12FNO2S — CID 117176094

IUPACN-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine
SMILESO=S1(=O)C(CNC2CC2)=Cc2cc(F)ccc21
InChIInChI=1S/C12H12FNO2S/c13-9-1-4-12-8(5-9)6-11(17(12,15)16)7-14-10-2-3-10/h1,4-6,10,14H,2-3,7H2
InChIKeyLDQKXXKVGMIUBZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.71
Rot. Bonds3

About N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine

N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine (PubChem CID 117176094) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine
PubChem CID117176094
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC NameN-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine
SMILESO=S1(=O)C(CNC2CC2)=Cc2cc(F)ccc21
InChIInChI=1S/C12H12FNO2S/c13-9-1-4-12-8(5-9)6-11(17(12,15)16)7-14-10-2-3-10/h1,4-6,10,14H,2-3,7H2
InChIKeyLDQKXXKVGMIUBZ-UHFFFAOYSA-N
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117122521
N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 43581752
N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114123298
N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
CID 63807534
N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461
N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine
CID 117172462
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
6-fluoro-2-(methoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117179625
4-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313669
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine (CID 117176094) is N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine is O=S1(=O)C(CNC2CC2)=Cc2cc(F)ccc21.
What is the InChIKey of N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine?
The InChIKey is LDQKXXKVGMIUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c13-9-1-4-12-8(5-9)6-11(17(12,15)16)7-14-10-2-3-10/h1,4-6,10,14H,2-3,7H2.
What are the key properties of N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine?
N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine has a molecular weight of 253.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 117176094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).