3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile

C12H13F2NO — CID 116840715

IUPAC3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile
SMILESCOc1cc(C)c(C(F)(F)CC#N)cc1C
InChIInChI=1S/C12H13F2NO/c1-8-7-11(16-3)9(2)6-10(8)12(13,14)4-5-15/h6-7H,4H2,1-3H3
InChIKeyTVQAJPXATNPNEI-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.32
Rot. Bonds3

About 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile

3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile (PubChem CID 116840715) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile
PubChem CID116840715
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile
SMILESCOc1cc(C)c(C(F)(F)CC#N)cc1C
InChIInChI=1S/C12H13F2NO/c1-8-7-11(16-3)9(2)6-10(8)12(13,14)4-5-15/h6-7H,4H2,1-3H3
InChIKeyTVQAJPXATNPNEI-UHFFFAOYSA-N
XLogP3.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-difluoro-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutan-2-amine
CID 116839527
3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
CID 116840688
3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
CID 116840682
1-tert-butyl-4-methoxy-2,5-dimethylbenzene
CID 23345325
1,1-difluoro-1-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-2-amine
CID 116839392
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
1-methoxy-5-methyl-2,4-bis(trifluoromethyl)benzene
CID 135743171
4-(4-methoxy-2,5-dimethylphenyl)heptan-4-ol
CID 114866082
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
1,2-ditert-butyl-4-methoxy-5-methylbenzene
CID 90688741
3-(5-chloro-4-methoxy-2-methylphenyl)-3,3-difluoropropan-1-amine
CID 116838545
3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one
CID 82286345

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile?
The IUPAC name of 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile (CID 116840715) is 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile.
What is the SMILES notation for 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile?
The canonical SMILES for 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile is COc1cc(C)c(C(F)(F)CC#N)cc1C.
What is the InChIKey of 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile?
The InChIKey is TVQAJPXATNPNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-8-7-11(16-3)9(2)6-10(8)12(13,14)4-5-15/h6-7H,4H2,1-3H3.
What are the key properties of 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile?
3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile is sourced from PubChem (CID 116840715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).