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

C16H8Cl2F5N3O — CID 175179342

IUPAC2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Nc2cccc(-c3noc(C(F)(F)Cl)n3)c2)c(Cl)c1
InChIInChI=1S/C16H8Cl2F5N3O/c17-11-7-9(16(21,22)23)4-5-12(11)24-10-3-1-2-8(6-10)13-25-14(27-26-13)15(18,19)20/h1-7,24H
InChIKeyHQZIYLHDHCVQSF-UHFFFAOYSA-N
MW424.16 g/mol
LogP6.44
Rot. Bonds4

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

2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline (PubChem CID 175179342) has the molecular formula C16H8Cl2F5N3O and a molecular weight of 424.16 g/mol. Its IUPAC name is 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline
PubChem CID175179342
Molecular FormulaC16H8Cl2F5N3O
Molecular Weight424.16 g/mol
Exact Mass423.00
IUPAC Name2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Nc2cccc(-c3noc(C(F)(F)Cl)n3)c2)c(Cl)c1
InChIInChI=1S/C16H8Cl2F5N3O/c17-11-7-9(16(21,22)23)4-5-12(11)24-10-3-1-2-8(6-10)13-25-14(27-26-13)15(18,19)20/h1-7,24H
InChIKeyHQZIYLHDHCVQSF-UHFFFAOYSA-N
XLogP6.44
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 175184749
5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
CID 175189888
5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
CID 175183113
3-phenyl-5-[1,1,2-trifluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole
CID 5278385
6-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 63962611
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
3-(3-fluorophenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 59651736
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
3,6-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 81037637
2,5-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632211
1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 54470353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline (CID 175179342) is 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Nc2cccc(-c3noc(C(F)(F)Cl)n3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline?
The InChIKey is HQZIYLHDHCVQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F5N3O/c17-11-7-9(16(21,22)23)4-5-12(11)24-10-3-1-2-8(6-10)13-25-14(27-26-13)15(18,19)20/h1-7,24H.
What are the key properties of 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline has a molecular weight of 424.16 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 175179342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).