2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate

C27H42FN3O3 — CID 142988214

IUPAC2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate
SMILESCC(C)(C)c1cc(CCF)cc(N)c1O.CCCCCCCCOC=O.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C12H18FNO.C9H18O2.C6H6N2/c1-12(2,3)9-6-8(4-5-13)7-10(14)11(9)15;1-2-3-4-5-6-7-8-11-9-10;7-5-3-1-2-4-6(5)8/h6-7,15H,4-5,14H2,1-3H3;9H,2-8H2,1H3;1-4,7-8H/b;;7-5+,8-6+
InChIKeyNEEINFDBQLBYGV-IKOFJTARSA-N
MW475.65 g/mol
LogP6.46
Rot. Bonds10

About 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate

2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate (PubChem CID 142988214) has the molecular formula C27H42FN3O3 and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate
PubChem CID142988214
Molecular FormulaC27H42FN3O3
Molecular Weight475.65 g/mol
Exact Mass475.32
IUPAC Name2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate
SMILESCC(C)(C)c1cc(CCF)cc(N)c1O.CCCCCCCCOC=O.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C12H18FNO.C9H18O2.C6H6N2/c1-12(2,3)9-6-8(4-5-13)7-10(14)11(9)15;1-2-3-4-5-6-7-8-11-9-10;7-5-3-1-2-4-6(5)8/h6-7,15H,4-5,14H2,1-3H3;9H,2-8H2,1H3;1-4,7-8H/b;;7-5+,8-6+
InChIKeyNEEINFDBQLBYGV-IKOFJTARSA-N
XLogP6.46
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
CID 58783098
3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane
CID 143335527
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate?
The IUPAC name of 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate (CID 142988214) is 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate.
What is the SMILES notation for 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate?
The canonical SMILES for 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate is CC(C)(C)c1cc(CCF)cc(N)c1O.CCCCCCCCOC=O.[H]/N=C1\C=CC=C\C1=N/[H].
What is the InChIKey of 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate?
The InChIKey is NEEINFDBQLBYGV-IKOFJTARSA-N. The full InChI is InChI=1S/C12H18FNO.C9H18O2.C6H6N2/c1-12(2,3)9-6-8(4-5-13)7-10(14)11(9)15;1-2-3-4-5-6-7-8-11-9-10;7-5-3-1-2-4-6(5)8/h6-7,15H,4-5,14H2,1-3H3;9H,2-8H2,1H3;1-4,7-8H/b;;7-5+,8-6+.
What are the key properties of 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate?
2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate has a molecular weight of 475.65 g/mol, XLogP of 6.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4-(2-fluoroethyl)phenol;cyclohexa-3,5-diene-1,2-diimine;octyl formate is sourced from PubChem (CID 142988214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).