(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine

C12H13BrF3NO — CID 171227613

IUPAC(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
SMILESN[C@H](c1cc(Br)ccc1OC(F)(F)F)C1CCC1
InChIInChI=1S/C12H13BrF3NO/c13-8-4-5-10(18-12(14,15)16)9(6-8)11(17)7-2-1-3-7/h4-7,11H,1-3,17H2/t11-/m0/s1
InChIKeyIFRGXFIBCZEBOY-NSHDSACASA-N
MW324.14 g/mol
LogP4.15
Rot. Bonds3

About (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine

(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine (PubChem CID 171227613) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine.

Molecular Properties

Compound Name(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
PubChem CID171227613
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
SMILESN[C@H](c1cc(Br)ccc1OC(F)(F)F)C1CCC1
InChIInChI=1S/C12H13BrF3NO/c13-8-4-5-10(18-12(14,15)16)9(6-8)11(17)7-2-1-3-7/h4-7,11H,1-3,17H2/t11-/m0/s1
InChIKeyIFRGXFIBCZEBOY-NSHDSACASA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopropylmethanamine
CID 171227615
(1S,2R)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]-1-cyclopentylethanol
CID 171263460
(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
CID 171228325
(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine
CID 43311323
(S)-(5-bromo-2-ethoxyphenyl)-cyclopentylmethanamine;hydrochloride
CID 171226092
(R)-(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine;hydrochloride
CID 171206520
2-[(S)-amino(cyclobutyl)methyl]-6-(trifluoromethoxy)phenol
CID 171255529
(5-bromo-2-chlorophenyl)-cyclobutylmethanamine
CID 112631034
(5-bromo-2-methoxyphenyl)-piperidin-4-ylmethanamine
CID 82308334
(5-bromo-2-fluorophenyl)-cyclohexylmethanamine
CID 79742739
(R)-(5-bromo-2-fluorophenyl)-cyclohexylmethanamine
CID 171200620

Frequently Asked Questions

What is the IUPAC name of (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine?
The IUPAC name of (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine (CID 171227613) is (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine.
What is the SMILES notation for (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine?
The canonical SMILES for (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine is N[C@H](c1cc(Br)ccc1OC(F)(F)F)C1CCC1.
What is the InChIKey of (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine?
The InChIKey is IFRGXFIBCZEBOY-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrF3NO/c13-8-4-5-10(18-12(14,15)16)9(6-8)11(17)7-2-1-3-7/h4-7,11H,1-3,17H2/t11-/m0/s1.
What are the key properties of (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine?
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine has a molecular weight of 324.14 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine is sourced from PubChem (CID 171227613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).