2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol

C11H14F3NO2 — CID 171200659

IUPAC2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
SMILESCOc1ccc([C@H](N)CCC(F)(F)F)c(O)c1
InChIInChI=1S/C11H14F3NO2/c1-17-7-2-3-8(10(16)6-7)9(15)4-5-11(12,13)14/h2-3,6,9,16H,4-5,15H2,1H3/t9-/m1/s1
InChIKeyNMULQVXYKCPMMH-SECBINFHSA-N
MW249.23 g/mol
LogP2.74
Rot. Bonds4

About 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol

2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol (PubChem CID 171200659) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
PubChem CID171200659
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
SMILESCOc1ccc([C@H](N)CCC(F)(F)F)c(O)c1
InChIInChI=1S/C11H14F3NO2/c1-17-7-2-3-8(10(16)6-7)9(15)4-5-11(12,13)14/h2-3,6,9,16H,4-5,15H2,1H3/t9-/m1/s1
InChIKeyNMULQVXYKCPMMH-SECBINFHSA-N
XLogP2.74
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
CID 171229245
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
3-amino-3-(2-hydroxy-4-methoxyphenyl)propanamide
CID 170875667
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
CID 171220210
2-(3-amino-1-hydroxypropyl)-5-methoxyphenol
CID 82606953
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171202696
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
5-methoxy-2-[1-[methyl(2,2,2-trifluoroethyl)amino]ethyl]phenol
CID 82982095

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol (CID 171200659) is 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol is COc1ccc([C@H](N)CCC(F)(F)F)c(O)c1.
What is the InChIKey of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol?
The InChIKey is NMULQVXYKCPMMH-SECBINFHSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-17-7-2-3-8(10(16)6-7)9(15)4-5-11(12,13)14/h2-3,6,9,16H,4-5,15H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol?
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol has a molecular weight of 249.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol is sourced from PubChem (CID 171200659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).