[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine

C12H13ClFNO2 — CID 117397545

IUPAC[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
SMILESNCC1(c2c(F)c(Cl)cc3c2OCO3)CCC1
InChIInChI=1S/C12H13ClFNO2/c13-7-4-8-11(17-6-16-8)9(10(7)14)12(5-15)2-1-3-12/h4H,1-3,5-6,15H2
InChIKeyTXNGYVFMOANTSY-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.59
Rot. Bonds2

About [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine

[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine (PubChem CID 117397545) 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)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
PubChem CID117397545
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
SMILESNCC1(c2c(F)c(Cl)cc3c2OCO3)CCC1
InChIInChI=1S/C12H13ClFNO2/c13-7-4-8-11(17-6-16-8)9(10(7)14)12(5-15)2-1-3-12/h4H,1-3,5-6,15H2
InChIKeyTXNGYVFMOANTSY-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117397549
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219
[1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117338504
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117499180
[1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]cyclobutyl]methanamine
CID 117435342
[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117387232
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572
[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine
CID 117494450

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine (CID 117397545) is [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine is NCC1(c2c(F)c(Cl)cc3c2OCO3)CCC1.
What is the InChIKey of [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
The InChIKey is TXNGYVFMOANTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-7-4-8-11(17-6-16-8)9(10(7)14)12(5-15)2-1-3-12/h4H,1-3,5-6,15H2.
What are the key properties of [1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine has a molecular weight of 257.69 g/mol, XLogP of 2.59, 2 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)cyclobutyl]methanamine is sourced from PubChem (CID 117397545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).