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

C16H10ClF4N3O — CID 55552308

IUPAC3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFc1c(Cl)cccc1NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H10ClF4N3O/c17-11-2-1-3-12(14(11)18)22-8-13-23-15(24-25-13)9-4-6-10(7-5-9)16(19,20)21/h1-7,22H,8H2
InChIKeyPBXOWQIMSMPEAV-UHFFFAOYSA-N
MW371.72 g/mol
LogP5.16
Rot. Bonds4

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

3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 55552308) has the molecular formula C16H10ClF4N3O and a molecular weight of 371.72 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID55552308
Molecular FormulaC16H10ClF4N3O
Molecular Weight371.72 g/mol
Exact Mass371.04
IUPAC Name3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFc1c(Cl)cccc1NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H10ClF4N3O/c17-11-2-1-3-12(14(11)18)22-8-13-23-15(24-25-13)9-4-6-10(7-5-9)16(19,20)21/h1-7,22H,8H2
InChIKeyPBXOWQIMSMPEAV-UHFFFAOYSA-N
XLogP5.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 43052558
N-(3-chloro-2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 75420058
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
CID 51253008
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 14675688
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
CID 47064339
4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]pentan-1-ol
CID 75449345
N-cyclopropyl-4-methyl-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537386
2-pyrazol-1-yl-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55897310
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 60537777
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 55552308) is 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is Fc1c(Cl)cccc1NCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is PBXOWQIMSMPEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O/c17-11-2-1-3-12(14(11)18)22-8-13-23-15(24-25-13)9-4-6-10(7-5-9)16(19,20)21/h1-7,22H,8H2.
What are the key properties of 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 371.72 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 55552308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).