3-(difluoromethoxy)-5-propan-2-ylbenzonitrile

C11H11F2NO — CID 171630856

IUPAC3-(difluoromethoxy)-5-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)cc(OC(F)F)c1
InChIInChI=1S/C11H11F2NO/c1-7(2)9-3-8(6-14)4-10(5-9)15-11(12)13/h3-5,7,11H,1-2H3
InChIKeyMOBNMZWTEDGJGJ-UHFFFAOYSA-N
MW211.21 g/mol
LogP3.28
Rot. Bonds3

About 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile

3-(difluoromethoxy)-5-propan-2-ylbenzonitrile (PubChem CID 171630856) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-propan-2-ylbenzonitrile
PubChem CID171630856
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name3-(difluoromethoxy)-5-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(C#N)cc(OC(F)F)c1
InChIInChI=1S/C11H11F2NO/c1-7(2)9-3-8(6-14)4-10(5-9)15-11(12)13/h3-5,7,11H,1-2H3
InChIKeyMOBNMZWTEDGJGJ-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(difluoromethyl)-5-methoxybenzonitrile
CID 68719258
3-(difluoromethoxy)benzonitrile
CID 2736988
4-(difluoromethoxy)-2,6-difluorobenzonitrile
CID 53417928
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
5-(difluoromethoxy)pyridine-3-carbonitrile
CID 46311553
3-(1-cyanoethoxy)-5-fluorobenzonitrile
CID 130568484
3-methoxy-5-pentan-2-ylbenzonitrile
CID 22134597
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
CID 133350712
2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile
CID 151460723
3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
CID 171013068
3,5-di(propan-2-yl)benzonitrile;2,4-di(propan-2-yl)-1-(trifluoromethyl)benzene;ethane
CID 178004660
2-bromo-1,3-dichloro-5-(difluoromethoxy)benzene
CID 171032891

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile?
The IUPAC name of 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile (CID 171630856) is 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile?
The canonical SMILES for 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile is CC(C)c1cc(C#N)cc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile?
The InChIKey is MOBNMZWTEDGJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-7(2)9-3-8(6-14)4-10(5-9)15-11(12)13/h3-5,7,11H,1-2H3.
What are the key properties of 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile?
3-(difluoromethoxy)-5-propan-2-ylbenzonitrile has a molecular weight of 211.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 171630856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).