2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride

C24H23ClFN3O2 — CID 69207145

IUPAC2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride
SMILESCc1noc(C(N)Cc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2)n1.Cl
InChIInChI=1S/C24H22FN3O2.ClH/c1-16-27-24(30-28-16)22(26)13-17-7-9-19(10-8-17)20-11-12-23(21(25)14-20)29-15-18-5-3-2-4-6-18;/h2-12,14,22H,13,15,26H2,1H3;1H
InChIKeyQYEMEBUBQKMTIU-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.43
Rot. Bonds7

About 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride

2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride (PubChem CID 69207145) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride
PubChem CID69207145
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride
SMILESCc1noc(C(N)Cc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2)n1.Cl
InChIInChI=1S/C24H22FN3O2.ClH/c1-16-27-24(30-28-16)22(26)13-17-7-9-19(10-8-17)20-11-12-23(21(25)14-20)29-15-18-5-3-2-4-6-18;/h2-12,14,22H,13,15,26H2,1H3;1H
InChIKeyQYEMEBUBQKMTIU-UHFFFAOYSA-N
XLogP5.43
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 69206362
2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride
CID 69207953
1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 56770588
(1R)-2-[4-(3-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 69204753
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442
1-(3-fluoro-4-phenylmethoxyphenyl)propan-2-amine
CID 23037612
2-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 155210822
(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 29052317
2-fluoro-4-[4-(3-fluorophenyl)phenyl]-1-phenylmethoxybenzene
CID 54485852
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686
3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120840664

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride?
The IUPAC name of 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride (CID 69207145) is 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride is Cc1noc(C(N)Cc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2)n1.Cl.
What is the InChIKey of 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride?
The InChIKey is QYEMEBUBQKMTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2.ClH/c1-16-27-24(30-28-16)22(26)13-17-7-9-19(10-8-17)20-11-12-23(21(25)14-20)29-15-18-5-3-2-4-6-18;/h2-12,14,22H,13,15,26H2,1H3;1H.
What are the key properties of 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride?
2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride has a molecular weight of 439.92 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine;hydrochloride is sourced from PubChem (CID 69207145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).