1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine

C11H12F3NO — CID 117333727

IUPAC1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine
SMILESCOc1cc(F)c(F)c(C2(N)CCC2)c1F
InChIInChI=1S/C11H12F3NO/c1-16-7-5-6(12)9(13)8(10(7)14)11(15)3-2-4-11/h5H,2-4,15H2,1H3
InChIKeyRLHAXZZDFGOOGS-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.45
Rot. Bonds2

About 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine

1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine (PubChem CID 117333727) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine
PubChem CID117333727
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine
SMILESCOc1cc(F)c(F)c(C2(N)CCC2)c1F
InChIInChI=1S/C11H12F3NO/c1-16-7-5-6(12)9(13)8(10(7)14)11(15)3-2-4-11/h5H,2-4,15H2,1H3
InChIKeyRLHAXZZDFGOOGS-UHFFFAOYSA-N
XLogP2.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluoro-3-methoxyphenyl)cyclobutan-1-amine
CID 117303912
1-(5-bromo-2,3-difluoro-6-methoxyphenyl)cyclobutan-1-amine
CID 117471538
1-(2,6-difluoro-3-methoxyphenyl)cyclohexan-1-amine
CID 84800959
1-(2,5-difluoro-4-methoxyphenyl)cyclobutan-1-amine
CID 117303916
1-(4-fluoro-3,5-dimethoxyphenyl)cyclopentan-1-amine
CID 84799752
1-(2-fluoro-4,6-dimethoxyphenyl)cyclopentan-1-amine
CID 84799753
1-(2-fluoro-4,6-dimethoxyphenyl)cyclohexan-1-amine
CID 117386080
5-(1-aminocyclopentyl)-4-fluoro-2-methoxyphenol
CID 117323526
1-(4-fluoro-3-methoxy-5-methylphenyl)cyclopentan-1-amine
CID 117320334
1-(3-fluoro-4-methoxyphenyl)cyclobutan-1-amine;hydrochloride
CID 162691811
1-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)cyclobutan-1-amine
CID 117489156
2-(1-aminocyclopropyl)-3-chloro-4-fluoro-6-methoxyphenol
CID 117335343

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine?
The IUPAC name of 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine (CID 117333727) is 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine.
What is the SMILES notation for 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine?
The canonical SMILES for 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine is COc1cc(F)c(F)c(C2(N)CCC2)c1F.
What is the InChIKey of 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine?
The InChIKey is RLHAXZZDFGOOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-16-7-5-6(12)9(13)8(10(7)14)11(15)3-2-4-11/h5H,2-4,15H2,1H3.
What are the key properties of 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine?
1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine has a molecular weight of 231.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine is sourced from PubChem (CID 117333727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).