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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Related Compounds

1-(3,5-difluorophenyl)cyclopropane-1-carbonitrile
CID 53402677
1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile
CID 65353027
1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile
CID 84777395
1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile
CID 65004007
2-(3-ethyl-5-fluorophenyl)acetonitrile
CID 84764635
4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
CID 23149913
1-[(3,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 121231102
2-(3-fluoro-5-propan-2-ylphenyl)acetonitrile
CID 84767390
4-[3-fluoro-5-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 23149988
3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519974
2-(5-fluoro-3-pyridinyl)acetonitrile
CID 53403707
ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid
CID 161210176

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).