2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile

C12H13F2NO — CID 151460723

IUPAC2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile
SMILESCC(C)c1cc(OC(F)F)ccc1CC#N
InChIInChI=1S/C12H13F2NO/c1-8(2)11-7-10(16-12(13)14)4-3-9(11)5-6-15/h3-4,7-8,12H,5H2,1-2H3
InChIKeyPIJWZJIXANJOQE-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.48
Rot. Bonds4

About 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile

2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile (PubChem CID 151460723) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile
PubChem CID151460723
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile
SMILESCC(C)c1cc(OC(F)F)ccc1CC#N
InChIInChI=1S/C12H13F2NO/c1-8(2)11-7-10(16-12(13)14)4-3-9(11)5-6-15/h3-4,7-8,12H,5H2,1-2H3
InChIKeyPIJWZJIXANJOQE-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
CID 131609432
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
CID 118808935
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
2,7-bis(difluoromethoxy)naphthalene
CID 119024038
3-(difluoromethoxy)benzonitrile
CID 2736988
4-(difluoromethoxy)-2,6-di(propan-2-yl)benzamide
CID 151521559
3-(difluoromethoxy)-5-propan-2-ylbenzonitrile
CID 171630856
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
CID 118826042
1-chloro-4-(1-fluoroethoxy)-2-propan-2-ylbenzene
CID 163705099

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile (CID 151460723) is 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile is CC(C)c1cc(OC(F)F)ccc1CC#N.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile?
The InChIKey is PIJWZJIXANJOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-8(2)11-7-10(16-12(13)14)4-3-9(11)5-6-15/h3-4,7-8,12H,5H2,1-2H3.
What are the key properties of 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile?
2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile has a molecular weight of 225.24 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile is sourced from PubChem (CID 151460723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).