1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine

C12H10ClF4NO2 — CID 117496383

IUPAC1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
SMILESNC1(c2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)CCC1
InChIInChI=1S/C12H10ClF4NO2/c13-7-5-9-8(4-6(7)10(18)2-1-3-10)19-11(14,15)12(16,17)20-9/h4-5H,1-3,18H2
InChIKeyXKUDAPZSOTVAQJ-UHFFFAOYSA-N
MW311.66 g/mol
LogP3.63
Rot. Bonds1

About 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine

1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine (PubChem CID 117496383) has the molecular formula C12H10ClF4NO2 and a molecular weight of 311.66 g/mol. Its IUPAC name is 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
PubChem CID117496383
Molecular FormulaC12H10ClF4NO2
Molecular Weight311.66 g/mol
Exact Mass311.03
IUPAC Name1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
SMILESNC1(c2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)CCC1
InChIInChI=1S/C12H10ClF4NO2/c13-7-5-9-8(4-6(7)10(18)2-1-3-10)19-11(14,15)12(16,17)20-9/h4-5H,1-3,18H2
InChIKeyXKUDAPZSOTVAQJ-UHFFFAOYSA-N
XLogP3.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.66
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]cyclobutan-1-amine
CID 117356588
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclopropan-1-ol
CID 117420668
2-(1-aminocyclobutyl)-6-chloro-4-fluorophenol
CID 117307321
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
CID 117493597
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117484315
5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376157
1-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)cyclobutan-1-amine
CID 117403471
1-(2,5-dichlorophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084168
1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentan-1-amine
CID 117354591

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
The IUPAC name of 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine (CID 117496383) is 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine.
What is the SMILES notation for 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
The canonical SMILES for 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine is NC1(c2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)CCC1.
What is the InChIKey of 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
The InChIKey is XKUDAPZSOTVAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4NO2/c13-7-5-9-8(4-6(7)10(18)2-1-3-10)19-11(14,15)12(16,17)20-9/h4-5H,1-3,18H2.
What are the key properties of 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine has a molecular weight of 311.66 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)cyclobutan-1-amine is sourced from PubChem (CID 117496383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).