2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride

C12H14BrClF3NO — CID 171255701

IUPAC2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](c1c(C(F)(F)F)ccc(Br)c1O)C1CCC1
InChIInChI=1S/C12H13BrF3NO.ClH/c13-8-5-4-7(12(14,15)16)9(11(8)18)10(17)6-2-1-3-6;/h4-6,10,18H,1-3,17H2;1H/t10-;/m0./s1
InChIKeyLHOPGLGDPLWYSP-PPHPATTJSA-N
MW360.60 g/mol
LogP4.40
Rot. Bonds2

About 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride

2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255701) has the molecular formula C12H14BrClF3NO and a molecular weight of 360.60 g/mol. Its IUPAC name is 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255701
Molecular FormulaC12H14BrClF3NO
Molecular Weight360.60 g/mol
Exact Mass358.99
IUPAC Name2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](c1c(C(F)(F)F)ccc(Br)c1O)C1CCC1
InChIInChI=1S/C12H13BrF3NO.ClH/c13-8-5-4-7(12(14,15)16)9(11(8)18)10(17)6-2-1-3-6;/h4-6,10,18H,1-3,17H2;1H/t10-;/m0./s1
InChIKeyLHOPGLGDPLWYSP-PPHPATTJSA-N
XLogP4.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273
2-[(R)-amino(cyclopropyl)methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171256340
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride (CID 171255701) is 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is Cl.N[C@H](c1c(C(F)(F)F)ccc(Br)c1O)C1CCC1.
What is the InChIKey of 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is LHOPGLGDPLWYSP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13BrF3NO.ClH/c13-8-5-4-7(12(14,15)16)9(11(8)18)10(17)6-2-1-3-6;/h4-6,10,18H,1-3,17H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride?
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 360.60 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).