2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol

C18H28FNO — CID 82965409

IUPAC2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol
SMILESCC(c1cc(F)ccc1O)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C18H28FNO/c1-13(16-12-15(19)7-8-17(16)21)20-10-5-6-14(9-11-20)18(2,3)4/h7-8,12-14,21H,5-6,9-11H2,1-4H3
InChIKeyZZKSOTDPUFOEEF-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.74
Rot. Bonds2

About 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol

2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol (PubChem CID 82965409) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol
PubChem CID82965409
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol
SMILESCC(c1cc(F)ccc1O)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C18H28FNO/c1-13(16-12-15(19)7-8-17(16)21)20-10-5-6-14(9-11-20)18(2,3)4/h7-8,12-14,21H,5-6,9-11H2,1-4H3
InChIKeyZZKSOTDPUFOEEF-UHFFFAOYSA-N
XLogP4.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-tert-butylazepan-1-yl)ethyl]-3-fluorophenol
CID 107721132
2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
CID 82965233
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
CID 82980108
4-fluoro-2-[1-(3-methylpyrrolidin-1-yl)ethyl]phenol
CID 82982569
5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol
CID 107708134
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
CID 82980165
2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol
CID 113419566
5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
(4-tert-butylazepan-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830003
2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
CID 82979937
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-5-methoxyphenol
CID 82958093
2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]-4-fluorophenol
CID 82974953

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol?
The IUPAC name of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol (CID 82965409) is 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol?
The canonical SMILES for 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol is CC(c1cc(F)ccc1O)N1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol?
The InChIKey is ZZKSOTDPUFOEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-13(16-12-15(19)7-8-17(16)21)20-10-5-6-14(9-11-20)18(2,3)4/h7-8,12-14,21H,5-6,9-11H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol?
2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol has a molecular weight of 293.43 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol is sourced from PubChem (CID 82965409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).