(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine

C18H22FNO — CID 63369801

IUPAC(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine
SMILESCCC(C)c1ccccc1Oc1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C18H22FNO/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(13(3)20)11-16(18)19/h5-13H,4,20H2,1-3H3/t12?,13-/m1/s1
InChIKeyIPQREDYODFQFEC-ZGTCLIOFSA-N
MW287.38 g/mol
LogP5.15
Rot. Bonds5

About (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine

(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine (PubChem CID 63369801) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine
PubChem CID63369801
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine
SMILESCCC(C)c1ccccc1Oc1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C18H22FNO/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(13(3)20)11-16(18)19/h5-13H,4,20H2,1-3H3/t12?,13-/m1/s1
InChIKeyIPQREDYODFQFEC-ZGTCLIOFSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.38
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(2-butan-2-ylphenoxy)-6-fluorophenyl]ethanamine
CID 63534177
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine
CID 43103758
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
(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
(1S)-1-[3-fluoro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 78941700
1-[3-fluoro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 43506531
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
(1S)-1-[4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-3-fluorophenyl]ethanamine
CID 103174897
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine (CID 63369801) is (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine is CCC(C)c1ccccc1Oc1ccc([C@@H](C)N)cc1F.
What is the InChIKey of (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine?
The InChIKey is IPQREDYODFQFEC-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H22FNO/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(13(3)20)11-16(18)19/h5-13H,4,20H2,1-3H3/t12?,13-/m1/s1.
What are the key properties of (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine?
(1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine has a molecular weight of 287.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(2-butan-2-ylphenoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 63369801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).