2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol

C12H16F3NO3 — CID 171226671

IUPAC2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)CCC(F)(F)F)c(OC)c1
InChIInChI=1S/C12H16F3NO3/c1-18-7-5-9(17)11(10(6-7)19-2)8(16)3-4-12(13,14)15/h5-6,8,17H,3-4,16H2,1-2H3/t8-/m0/s1
InChIKeyBCBQDUAJRSOCKV-QMMMGPOBSA-N
MW279.26 g/mol
LogP2.75
Rot. Bonds5

About 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol

2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol (PubChem CID 171226671) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
PubChem CID171226671
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)CCC(F)(F)F)c(OC)c1
InChIInChI=1S/C12H16F3NO3/c1-18-7-5-9(17)11(10(6-7)19-2)8(16)3-4-12(13,14)15/h5-6,8,17H,3-4,16H2,1-2H3/t8-/m0/s1
InChIKeyBCBQDUAJRSOCKV-QMMMGPOBSA-N
XLogP2.75
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171221953
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171202401
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
CID 171312435
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol (CID 171226671) is 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol is COc1cc(O)c([C@@H](N)CCC(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
The InChIKey is BCBQDUAJRSOCKV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-18-7-5-9(17)11(10(6-7)19-2)8(16)3-4-12(13,14)15/h5-6,8,17H,3-4,16H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol?
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol has a molecular weight of 279.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171226671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).