4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide

C18H18ClF3NO4PS — CID 102358374

IUPAC4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOP(=S)(OCC)Oc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3NO4PS/c1-3-25-28(29,26-4-2)27-16-11-13(19)7-10-15(16)17(24)23-14-8-5-12(6-9-14)18(20,21)22/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyLBVJMPCZDOWRRB-UHFFFAOYSA-N
MW467.83 g/mol
LogP6.29
Rot. Bonds8

About 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide

4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 102358374) has the molecular formula C18H18ClF3NO4PS and a molecular weight of 467.83 g/mol. Its IUPAC name is 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID102358374
Molecular FormulaC18H18ClF3NO4PS
Molecular Weight467.83 g/mol
Exact Mass467.03
IUPAC Name4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOP(=S)(OCC)Oc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3NO4PS/c1-3-25-28(29,26-4-2)27-16-11-13(19)7-10-15(16)17(24)23-14-8-5-12(6-9-14)18(20,21)22/h5-11H,3-4H2,1-2H3,(H,23,24)
InChIKeyLBVJMPCZDOWRRB-UHFFFAOYSA-N
XLogP6.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.83
LogP ≤ 56.29
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

[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
CID 73334324
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
CID 122188848
5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide
CID 102358373
2,3-dichloro-4-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1489673
3,5-dichloro-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1297495
diethoxy-sulfanylidene-[4-(trifluoromethyl)phenoxy]-λ5-phosphane
CID 15582593
4,5-dichloro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 134151897
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
[2-[(4-chloro-2-methoxybenzoyl)amino]-5-(trifluoromethyl)phenyl] 4-chloro-2-methoxybenzoate
CID 70691202
4-chloro-N-[4-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 64794839
4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide (CID 102358374) is 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide is CCOP(=S)(OCC)Oc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LBVJMPCZDOWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3NO4PS/c1-3-25-28(29,26-4-2)27-16-11-13(19)7-10-15(16)17(24)23-14-8-5-12(6-9-14)18(20,21)22/h5-11H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide?
4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 467.83 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 102358374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).