2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile

C11H11F2NO — CID 84781471

IUPAC2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile
SMILESCOc1c(C(F)F)ccc(C)c1CC#N
InChIInChI=1S/C11H11F2NO/c1-7-3-4-9(11(12)13)10(15-2)8(7)5-6-14/h3-4,11H,5H2,1-2H3
InChIKeyDKBSCARFPDMLPA-UHFFFAOYSA-N
MW211.21 g/mol
LogP3.01
Rot. Bonds3

About 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile

2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile (PubChem CID 84781471) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile
PubChem CID84781471
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile
SMILESCOc1c(C(F)F)ccc(C)c1CC#N
InChIInChI=1S/C11H11F2NO/c1-7-3-4-9(11(12)13)10(15-2)8(7)5-6-14/h3-4,11H,5H2,1-2H3
InChIKeyDKBSCARFPDMLPA-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(aminomethyl)-5-(difluoromethyl)-4-methoxy-3-pyridinyl]acetonitrile
CID 118837045
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
2-[5-(difluoromethyl)-3-methoxy-4-methyl-2-pyridinyl]acetonitrile
CID 133100528
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-[5-(difluoromethyl)-3,4-dimethoxy-2-pyridinyl]acetonitrile
CID 134672413
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-[6-amino-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 118991234
2-[5-amino-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
CID 130106062
2-[3-(difluoromethyl)-2,6-difluorophenyl]acetonitrile
CID 119002717
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
2-(cyanomethyl)-5-(difluoromethyl)-3-methoxypyridine-4-carbonitrile
CID 118816708

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile (CID 84781471) is 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile is COc1c(C(F)F)ccc(C)c1CC#N.
What is the InChIKey of 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile?
The InChIKey is DKBSCARFPDMLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-7-3-4-9(11(12)13)10(15-2)8(7)5-6-14/h3-4,11H,5H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile?
2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile has a molecular weight of 211.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]acetonitrile is sourced from PubChem (CID 84781471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).