1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine

C18H22FNO — CID 43103758

IUPAC1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(Oc2ccccc2C(C)(C)C)c(F)c1
InChIInChI=1S/C18H22FNO/c1-12(20)13-9-10-17(15(19)11-13)21-16-8-6-5-7-14(16)18(2,3)4/h5-12H,20H2,1-4H3
InChIKeyNBRIFYPQJIUCSQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.94
Rot. Bonds3

About 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine

1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine (PubChem CID 43103758) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine
PubChem CID43103758
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine
SMILESCC(N)c1ccc(Oc2ccccc2C(C)(C)C)c(F)c1
InChIInChI=1S/C18H22FNO/c1-12(20)13-9-10-17(15(19)11-13)21-16-8-6-5-7-14(16)18(2,3)4/h5-12H,20H2,1-4H3
InChIKeyNBRIFYPQJIUCSQ-UHFFFAOYSA-N
XLogP4.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
CID 63533904
(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine
CID 63369801
(1R)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 104892667
1-[4-(2,3-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 43106357
(1R)-1-[3-fluoro-4-(2-nitrophenoxy)phenyl]ethanamine
CID 63370152
(1R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 29003344
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
1-[4-(2,4-dibromophenoxy)-3-fluorophenyl]ethanamine
CID 64719989
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1R)-1-[3-fluoro-4-(1-phenylethoxy)phenyl]ethanamine
CID 63370497
1-[3-fluoro-4-(3-methylphenoxy)phenyl]ethanamine
CID 43189188

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine?
The IUPAC name of 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine (CID 43103758) is 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine?
The canonical SMILES for 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine is CC(N)c1ccc(Oc2ccccc2C(C)(C)C)c(F)c1.
What is the InChIKey of 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine?
The InChIKey is NBRIFYPQJIUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-12(20)13-9-10-17(15(19)11-13)21-16-8-6-5-7-14(16)18(2,3)4/h5-12H,20H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine?
1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine has a molecular weight of 287.38 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 43103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).