N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine

C14H18FN3O2 — CID 107922415

IUPACN-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(-c2ccc(F)c(OC)c2)no1
InChIInChI=1S/C14H18FN3O2/c1-4-9(2)16-8-13-17-14(18-20-13)10-5-6-11(15)12(7-10)19-3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyIINWDCYJLFJKGI-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.77
Rot. Bonds6

About N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine

N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 107922415) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID107922415
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(-c2ccc(F)c(OC)c2)no1
InChIInChI=1S/C14H18FN3O2/c1-4-9(2)16-8-13-17-14(18-20-13)10-5-6-11(15)12(7-10)19-3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyIINWDCYJLFJKGI-UHFFFAOYSA-N
XLogP2.77
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107922483
N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107537171
N-[2-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 107922484
2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 104676934
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107923162
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107922402
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 39983366

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 107922415) is N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1nc(-c2ccc(F)c(OC)c2)no1.
What is the InChIKey of N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is IINWDCYJLFJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-4-9(2)16-8-13-17-14(18-20-13)10-5-6-11(15)12(7-10)19-3/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 107922415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).