4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline

C17H13ClF3N3O2 — CID 110653614

IUPAC4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1nnc(COc2ccccc2)o1
InChIInChI=1S/C17H13ClF3N3O2/c18-11-6-7-14(13(8-11)17(19,20)21)22-9-15-23-24-16(26-15)10-25-12-4-2-1-3-5-12/h1-8,22H,9-10H2
InChIKeyHAUVCCMMPLNLIT-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.93
Rot. Bonds6

About 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline

4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline (PubChem CID 110653614) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
PubChem CID110653614
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1nnc(COc2ccccc2)o1
InChIInChI=1S/C17H13ClF3N3O2/c18-11-6-7-14(13(8-11)17(19,20)21)22-9-15-23-24-16(26-15)10-25-12-4-2-1-3-5-12/h1-8,22H,9-10H2
InChIKeyHAUVCCMMPLNLIT-UHFFFAOYSA-N
XLogP4.93
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653618
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110652520
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
2-[(2,5-dichlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110656023
6-[[4-chloro-2-(trifluoromethyl)anilino]methyl]pyridin-3-ol
CID 79775734
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108889014
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827
4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 28534147
4-N,4-N-dimethyl-1-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]benzene-1,4-diamine
CID 110653589
2-(phenoxymethyl)-5-[(4-phenoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110656017

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline (CID 110653614) is 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)ccc1NCc1nnc(COc2ccccc2)o1.
What is the InChIKey of 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The InChIKey is HAUVCCMMPLNLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c18-11-6-7-14(13(8-11)17(19,20)21)22-9-15-23-24-16(26-15)10-25-12-4-2-1-3-5-12/h1-8,22H,9-10H2.
What are the key properties of 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline has a molecular weight of 383.76 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 110653614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).