2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile

C18H12F4N2 — CID 161146367

IUPAC2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)cc(F)c2)CC1.N#CCc1cc(F)cc(F)c1
InChIInChI=1S/C10H7F2N.C8H5F2N/c11-8-3-7(4-9(12)5-8)10(6-13)1-2-10;9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1-2H2;3-5H,1H2
InChIKeyUOCJXMBDJITKEC-UHFFFAOYSA-N
MW332.30 g/mol
LogP4.55
Rot. Bonds2

About 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile

2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile (PubChem CID 161146367) has the molecular formula C18H12F4N2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile
PubChem CID161146367
Molecular FormulaC18H12F4N2
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)cc(F)c2)CC1.N#CCc1cc(F)cc(F)c1
InChIInChI=1S/C10H7F2N.C8H5F2N/c11-8-3-7(4-9(12)5-8)10(6-13)1-2-10;9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1-2H2;3-5H,1H2
InChIKeyUOCJXMBDJITKEC-UHFFFAOYSA-N
XLogP4.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile (CID 161146367) is 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile is N#CC1(c2cc(F)cc(F)c2)CC1.N#CCc1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile?
The InChIKey is UOCJXMBDJITKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N.C8H5F2N/c11-8-3-7(4-9(12)5-8)10(6-13)1-2-10;9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1-2H2;3-5H,1H2.
What are the key properties of 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile?
2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile has a molecular weight of 332.30 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)acetonitrile;1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 161146367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).