3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile

C18H10ClF3N3O7P-2 — CID 70478566

IUPAC3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile
SMILESN#CCC(CC#N)(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])P(=O)([O-])[O-]
InChIInChI=1S/C18H12ClF3N3O7P/c19-13-9-11(18(20,21)22)1-4-15(13)31-12-2-3-14(25(26)27)16(10-12)32-17(5-7-23,6-8-24)33(28,29)30/h1-4,9-10H,5-6H2,(H2,28,29,30)/p-2
InChIKeyDHQJJWCBTSHLLD-UHFFFAOYSA-L
MW503.71 g/mol
LogP3.88
Rot. Bonds8

About 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile

3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile (PubChem CID 70478566) has the molecular formula C18H10ClF3N3O7P-2 and a molecular weight of 503.71 g/mol. Its IUPAC name is 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile.

Molecular Properties

Compound Name3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile
PubChem CID70478566
Molecular FormulaC18H10ClF3N3O7P-2
Molecular Weight503.71 g/mol
Exact Mass502.99
IUPAC Name3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile
SMILESN#CCC(CC#N)(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])P(=O)([O-])[O-]
InChIInChI=1S/C18H12ClF3N3O7P/c19-13-9-11(18(20,21)22)1-4-15(13)31-12-2-3-14(25(26)27)16(10-12)32-17(5-7-23,6-8-24)33(28,29)30/h1-4,9-10H,5-6H2,(H2,28,29,30)/p-2
InChIKeyDHQJJWCBTSHLLD-UHFFFAOYSA-L
XLogP3.88
TPSA172.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
CID 151683093
CID 151683093
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
CID 21281522
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile?
The IUPAC name of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile (CID 70478566) is 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile.
What is the SMILES notation for 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile?
The canonical SMILES for 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile is N#CCC(CC#N)(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])P(=O)([O-])[O-].
What is the InChIKey of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile?
The InChIKey is DHQJJWCBTSHLLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H12ClF3N3O7P/c19-13-9-11(18(20,21)22)1-4-15(13)31-12-2-3-14(25(26)27)16(10-12)32-17(5-7-23,6-8-24)33(28,29)30/h1-4,9-10H,5-6H2,(H2,28,29,30)/p-2.
What are the key properties of 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile?
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile has a molecular weight of 503.71 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile is sourced from PubChem (CID 70478566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).