2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C14H11ClF4N2 — CID 139940017

IUPAC2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccc(CF)cc1Cl
InChIInChI=1S/C14H11ClF4N2/c15-12-5-10(7-16)1-2-11(12)6-13(8-20,9-21)3-4-14(17,18)19/h1-2,5H,3-4,6-7H2
InChIKeyMPQVZECZCOZZCL-UHFFFAOYSA-N
MW318.70 g/mol
LogP4.73
Rot. Bonds5

About 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 139940017) has the molecular formula C14H11ClF4N2 and a molecular weight of 318.70 g/mol. Its IUPAC name is 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID139940017
Molecular FormulaC14H11ClF4N2
Molecular Weight318.70 g/mol
Exact Mass318.05
IUPAC Name2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccc(CF)cc1Cl
InChIInChI=1S/C14H11ClF4N2/c15-12-5-10(7-16)1-2-11(12)6-13(8-20,9-21)3-4-14(17,18)19/h1-2,5H,3-4,6-7H2
InChIKeyMPQVZECZCOZZCL-UHFFFAOYSA-N
XLogP4.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 139940017) is 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1ccc(CF)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is MPQVZECZCOZZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N2/c15-12-5-10(7-16)1-2-11(12)6-13(8-20,9-21)3-4-14(17,18)19/h1-2,5H,3-4,6-7H2.
What are the key properties of 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 318.70 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 139940017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).