1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine

C12H13ClFNO2 — CID 117397549

IUPAC1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
SMILESNC1(c2c(F)c(Cl)cc3c2OCO3)CCCC1
InChIInChI=1S/C12H13ClFNO2/c13-7-5-8-11(17-6-16-8)9(10(7)14)12(15)3-1-2-4-12/h5H,1-4,6,15H2
InChIKeyLFSBVUBYDBRZCT-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.94
Rot. Bonds1

About 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine

1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine (PubChem CID 117397549) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
PubChem CID117397549
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
SMILESNC1(c2c(F)c(Cl)cc3c2OCO3)CCCC1
InChIInChI=1S/C12H13ClFNO2/c13-7-5-8-11(17-6-16-8)9(10(7)14)12(15)3-1-2-4-12/h5H,1-4,6,15H2
InChIKeyLFSBVUBYDBRZCT-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
1-(5-fluoro-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 84773304
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84790513
1-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 84789967
1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 117293470
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117387400
3-(1-aminocyclohexyl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117437080
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine?
The IUPAC name of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine (CID 117397549) is 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine.
What is the SMILES notation for 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine?
The canonical SMILES for 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine is NC1(c2c(F)c(Cl)cc3c2OCO3)CCCC1.
What is the InChIKey of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine?
The InChIKey is LFSBVUBYDBRZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-7-5-8-11(17-6-16-8)9(10(7)14)12(15)3-1-2-4-12/h5H,1-4,6,15H2.
What are the key properties of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine?
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine has a molecular weight of 257.69 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine is sourced from PubChem (CID 117397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).