4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol

C22H30FNO — CID 19960430

IUPAC4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCc2c(N)cccc2F)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30FNO/c1-21(2,3)16-12-14(13-17(20(16)25)22(4,5)6)10-11-15-18(23)8-7-9-19(15)24/h7-9,12-13,25H,10-11,24H2,1-6H3
InChIKeyPHODGCKTILQKKV-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.49
Rot. Bonds3

About 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol

4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol (PubChem CID 19960430) has the molecular formula C22H30FNO and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol
PubChem CID19960430
Molecular FormulaC22H30FNO
Molecular Weight343.49 g/mol
Exact Mass343.23
IUPAC Name4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCc2c(N)cccc2F)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30FNO/c1-21(2,3)16-12-14(13-17(20(16)25)22(4,5)6)10-11-15-18(23)8-7-9-19(15)24/h7-9,12-13,25H,10-11,24H2,1-6H3
InChIKeyPHODGCKTILQKKV-UHFFFAOYSA-N
XLogP5.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 63331805
4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol
CID 19960491
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
3-[3-[(2-aminophenyl)diazenyl]-5-tert-butyl-4-hydroxyphenyl]propanal
CID 145144376
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 18273407
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
azane;2-ethyl-3-fluoroaniline
CID 68647628
2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol
CID 137251311

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol (CID 19960430) is 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CCc2c(N)cccc2F)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol?
The InChIKey is PHODGCKTILQKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO/c1-21(2,3)16-12-14(13-17(20(16)25)22(4,5)6)10-11-15-18(23)8-7-9-19(15)24/h7-9,12-13,25H,10-11,24H2,1-6H3.
What are the key properties of 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol?
4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol has a molecular weight of 343.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 19960430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).