2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol

C11H12F5NO3 — CID 171312435

IUPAC2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)C(F)(F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C11H12F5NO3/c1-19-5-3-6(18)8(7(4-5)20-2)9(17)10(12,13)11(14,15)16/h3-4,9,18H,17H2,1-2H3/t9-/m1/s1
InChIKeyHNAUYMAFEQHRIY-SECBINFHSA-N
MW301.21 g/mol
LogP2.61
Rot. Bonds4

About 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol

2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol (PubChem CID 171312435) has the molecular formula C11H12F5NO3 and a molecular weight of 301.21 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
PubChem CID171312435
Molecular FormulaC11H12F5NO3
Molecular Weight301.21 g/mol
Exact Mass301.07
IUPAC Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)C(F)(F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C11H12F5NO3/c1-19-5-3-6(18)8(7(4-5)20-2)9(17)10(12,13)11(14,15)16/h3-4,9,18H,17H2,1-2H3/t9-/m1/s1
InChIKeyHNAUYMAFEQHRIY-SECBINFHSA-N
XLogP2.61
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol
CID 171248766
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
(1R)-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine;hydrochloride
CID 171239954
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
CID 171242038
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol (CID 171312435) is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol is COc1cc(O)c([C@@H](N)C(F)(F)C(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol?
The InChIKey is HNAUYMAFEQHRIY-SECBINFHSA-N. The full InChI is InChI=1S/C11H12F5NO3/c1-19-5-3-6(18)8(7(4-5)20-2)9(17)10(12,13)11(14,15)16/h3-4,9,18H,17H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol?
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol has a molecular weight of 301.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171312435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).