3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile

C20H12ClF4NO — CID 19986895

IUPAC3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile
SMILESN#CCCc1cccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc12
InChIInChI=1S/C20H12ClF4NO/c21-17-9-14(20(23,24)25)10-18(22)19(17)27-15-7-6-13-4-1-3-12(5-2-8-26)16(13)11-15/h1,3-4,6-7,9-11H,2,5H2
InChIKeyJWCDOYRHPLYGKR-UHFFFAOYSA-N
MW393.77 g/mol
LogP6.90
Rot. Bonds4

About 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile

3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile (PubChem CID 19986895) has the molecular formula C20H12ClF4NO and a molecular weight of 393.77 g/mol. Its IUPAC name is 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile
PubChem CID19986895
Molecular FormulaC20H12ClF4NO
Molecular Weight393.77 g/mol
Exact Mass393.05
IUPAC Name3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile
SMILESN#CCCc1cccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc12
InChIInChI=1S/C20H12ClF4NO/c21-17-9-14(20(23,24)25)10-18(22)19(17)27-15-7-6-13-4-1-3-12(5-2-8-26)16(13)11-15/h1,3-4,6-7,9-11H,2,5H2
InChIKeyJWCDOYRHPLYGKR-UHFFFAOYSA-N
XLogP6.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.77
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile?
The IUPAC name of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile (CID 19986895) is 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile.
What is the SMILES notation for 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile?
The canonical SMILES for 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile is N#CCCc1cccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc12.
What is the InChIKey of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile?
The InChIKey is JWCDOYRHPLYGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4NO/c21-17-9-14(20(23,24)25)10-18(22)19(17)27-15-7-6-13-4-1-3-12(5-2-8-26)16(13)11-15/h1,3-4,6-7,9-11H,2,5H2.
What are the key properties of 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile?
3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile has a molecular weight of 393.77 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]propanenitrile is sourced from PubChem (CID 19986895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).