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

C18H16ClF3N3O3P — CID 162734475

IUPAC4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline
SMILESCCOP(=O)(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N3O3P/c1-2-27-29(26,25-15-9-7-14(19)8-10-15)11-12-3-5-13(6-4-12)16-23-24-17(28-16)18(20,21)22/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyCDLACQIDGZGAMW-UHFFFAOYSA-N
MW445.77 g/mol
LogP6.25
Rot. Bonds7

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

4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline (PubChem CID 162734475) has the molecular formula C18H16ClF3N3O3P and a molecular weight of 445.77 g/mol. Its IUPAC name is 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline.

Molecular Properties

Compound Name4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline
PubChem CID162734475
Molecular FormulaC18H16ClF3N3O3P
Molecular Weight445.77 g/mol
Exact Mass445.06
IUPAC Name4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline
SMILESCCOP(=O)(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N3O3P/c1-2-27-29(26,25-15-9-7-14(19)8-10-15)11-12-3-5-13(6-4-12)16-23-24-17(28-16)18(20,21)22/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyCDLACQIDGZGAMW-UHFFFAOYSA-N
XLogP6.25
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.77
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
CID 162734135
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
CID 126507716
2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 138717926
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
CID 162734424
2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 178189718
3-ethyl-1-phenyl-1-[2-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]urea
CID 169106966
2-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850624
ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
CID 172696608
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 139473568
2-(4-chlorophenyl)-5-(dimethoxyphosphorylmethyl)-1,3,4-oxadiazole
CID 176515688
N-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 21215184

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline?
The IUPAC name of 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline (CID 162734475) is 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline.
What is the SMILES notation for 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline?
The canonical SMILES for 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline is CCOP(=O)(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline?
The InChIKey is CDLACQIDGZGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N3O3P/c1-2-27-29(26,25-15-9-7-14(19)8-10-15)11-12-3-5-13(6-4-12)16-23-24-17(28-16)18(20,21)22/h3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline?
4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline has a molecular weight of 445.77 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline is sourced from PubChem (CID 162734475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).