2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C14H13F3N2 — CID 22235046

IUPAC2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1cccc(CC(C#N)(C#N)CCC(F)(F)F)c1
InChIInChI=1S/C14H13F3N2/c1-11-3-2-4-12(7-11)8-13(9-18,10-19)5-6-14(15,16)17/h2-4,7H,5-6,8H2,1H3
InChIKeyWAFHQIKUZFYCRN-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.91
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 22235046) has the molecular formula C14H13F3N2 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID22235046
Molecular FormulaC14H13F3N2
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1cccc(CC(C#N)(C#N)CCC(F)(F)F)c1
InChIInChI=1S/C14H13F3N2/c1-11-3-2-4-12(7-11)8-13(9-18,10-19)5-6-14(15,16)17/h2-4,7H,5-6,8H2,1H3
InChIKeyWAFHQIKUZFYCRN-UHFFFAOYSA-N
XLogP3.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22185754
2-[(3,5-difluoro-4-iodophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 134122734
1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
CID 159642722
2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87697058
3,3,3-trifluoro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 64554820
1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
CID 122240116
1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile
CID 139257687
2-fluoro-N,2-dimethyl-3-(3-methylphenyl)propan-1-amine
CID 105449360
1-methyl-3-propylbenzene;prop-2-enenitrile
CID 144542987
bis(acetonitrile);azane;1,3-xylene
CID 70638628
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 22235046) is 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is Cc1cccc(CC(C#N)(C#N)CCC(F)(F)F)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WAFHQIKUZFYCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2/c1-11-3-2-4-12(7-11)8-13(9-18,10-19)5-6-14(15,16)17/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 266.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 22235046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).