2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride

C16H27ClFNO — CID 171201880

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](N)CF)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C16H26FNO.ClH/c1-15(2,3)10-7-11(13(18)9-17)14(19)12(8-10)16(4,5)6;/h7-8,13,19H,9,18H2,1-6H3;1H/t13-;/m1./s1
InChIKeySZEXENWGZKLGOA-BTQNPOSSSA-N
MW303.85 g/mol
LogP4.38
Rot. Bonds2

About 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride

2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride (PubChem CID 171201880) has the molecular formula C16H27ClFNO and a molecular weight of 303.85 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
PubChem CID171201880
Molecular FormulaC16H27ClFNO
Molecular Weight303.85 g/mol
Exact Mass303.18
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](N)CF)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C16H26FNO.ClH/c1-15(2,3)10-7-11(13(18)9-17)14(19)12(8-10)16(4,5)6;/h7-8,13,19H,9,18H2,1-6H3;1H/t13-;/m1./s1
InChIKeySZEXENWGZKLGOA-BTQNPOSSSA-N
XLogP4.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 54.38
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-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
CID 170874618
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride (CID 171201880) is 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc([C@H](N)CF)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride?
The InChIKey is SZEXENWGZKLGOA-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H26FNO.ClH/c1-15(2,3)10-7-11(13(18)9-17)14(19)12(8-10)16(4,5)6;/h7-8,13,19H,9,18H2,1-6H3;1H/t13-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride?
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride has a molecular weight of 303.85 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171201880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).