4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline

C17H15ClFN3O — CID 99583468

IUPAC4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
SMILESCc1ccc(-c2nnc([C@@H](C)Nc3ccc(Cl)c(F)c3)o2)cc1
InChIInChI=1S/C17H15ClFN3O/c1-10-3-5-12(6-4-10)17-22-21-16(23-17)11(2)20-13-7-8-14(18)15(19)9-13/h3-9,11,20H,1-2H3/t11-/m1/s1
InChIKeyMNARGJWCOAZXHJ-LLVKDONJSA-N
MW331.78 g/mol
LogP5.01
Rot. Bonds4

About 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline

4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline (PubChem CID 99583468) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
PubChem CID99583468
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
SMILESCc1ccc(-c2nnc([C@@H](C)Nc3ccc(Cl)c(F)c3)o2)cc1
InChIInChI=1S/C17H15ClFN3O/c1-10-3-5-12(6-4-10)17-22-21-16(23-17)11(2)20-13-7-8-14(18)15(19)9-13/h3-9,11,20H,1-2H3/t11-/m1/s1
InChIKeyMNARGJWCOAZXHJ-LLVKDONJSA-N
XLogP5.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070639
4-methyl-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070640
N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
CID 25340888
4-chloro-N-[4-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide
CID 60582852
4-ethoxy-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 25357173
4-chloro-2-methoxy-5-methyl-N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 51202900
N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-piperidin-1-ylaniline
CID 25339430
4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
CID 41036756
2-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenoxy]acetamide
CID 60542358
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
N-(4-chloro-3-fluorophenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106959404

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline?
The IUPAC name of 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline (CID 99583468) is 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline?
The canonical SMILES for 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline is Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(Cl)c(F)c3)o2)cc1.
What is the InChIKey of 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline?
The InChIKey is MNARGJWCOAZXHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-10-3-5-12(6-4-10)17-22-21-16(23-17)11(2)20-13-7-8-14(18)15(19)9-13/h3-9,11,20H,1-2H3/t11-/m1/s1.
What are the key properties of 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline?
4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline has a molecular weight of 331.78 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline is sourced from PubChem (CID 99583468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).