N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline

C17H14Cl2FN3O2 — CID 99705194

IUPACN-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1N[C@@H](C)c1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H14Cl2FN3O2/c1-9(21-14-6-4-11(20)8-15(14)24-2)16-22-23-17(25-16)12-5-3-10(18)7-13(12)19/h3-9,21H,1-2H3/t9-/m0/s1
InChIKeyKPMKIVDKNORBEL-VIFPVBQESA-N
MW382.22 g/mol
LogP5.36
Rot. Bonds5

About N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline

N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline (PubChem CID 99705194) has the molecular formula C17H14Cl2FN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline
PubChem CID99705194
Molecular FormulaC17H14Cl2FN3O2
Molecular Weight382.22 g/mol
Exact Mass381.04
IUPAC NameN-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1N[C@@H](C)c1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H14Cl2FN3O2/c1-9(21-14-6-4-11(20)8-15(14)24-2)16-22-23-17(25-16)12-5-3-10(18)7-13(12)19/h3-9,21H,1-2H3/t9-/m0/s1
InChIKeyKPMKIVDKNORBEL-VIFPVBQESA-N
XLogP5.36
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.22
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221526
1-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164952
4-chloro-2-methoxy-5-methyl-N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 51202900
1-[5-(4-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035148
2-(1-bromopropyl)-5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole
CID 62856351
4-fluoro-2-methoxy-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 54968451
1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62162522
2-(4-fluoro-2-methoxyanilino)propanamide
CID 47165201
2,4-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43103375
1-[5-(2-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 107993085
2-methoxy-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 41042211

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline?
The IUPAC name of N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline (CID 99705194) is N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline.
What is the SMILES notation for N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline?
The canonical SMILES for N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline is COc1cc(F)ccc1N[C@@H](C)c1nnc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline?
The InChIKey is KPMKIVDKNORBEL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14Cl2FN3O2/c1-9(21-14-6-4-11(20)8-15(14)24-2)16-22-23-17(25-16)12-5-3-10(18)7-13(12)19/h3-9,21H,1-2H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline?
N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline has a molecular weight of 382.22 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-fluoro-2-methoxyaniline is sourced from PubChem (CID 99705194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).