2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile

C17H16FNO — CID 66874991

IUPAC2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile
SMILESCc1cccc(C)c1COc1cc(CC#N)ccc1F
InChIInChI=1S/C17H16FNO/c1-12-4-3-5-13(2)15(12)11-20-17-10-14(8-9-19)6-7-16(17)18/h3-7,10H,8,11H2,1-2H3
InChIKeyHHWDLVPHNKWDCJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.09
Rot. Bonds4

About 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile

2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile (PubChem CID 66874991) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile
PubChem CID66874991
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile
SMILESCc1cccc(C)c1COc1cc(CC#N)ccc1F
InChIInChI=1S/C17H16FNO/c1-12-4-3-5-13(2)15(12)11-20-17-10-14(8-9-19)6-7-16(17)18/h3-7,10H,8,11H2,1-2H3
InChIKeyHHWDLVPHNKWDCJ-UHFFFAOYSA-N
XLogP4.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile
CID 22030638
1-[4-[(2,6-dimethylphenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686671
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
2-[4-fluoro-3-(4-methoxyphenoxy)phenyl]acetonitrile
CID 54073521
2-(4-fluoro-3-pyridin-2-yloxyphenyl)acetonitrile
CID 54472128
2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile
CID 18456835
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
2-[4-fluoro-3-(3-methylphenyl)phenyl]acetonitrile
CID 171396152
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile?
The IUPAC name of 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile (CID 66874991) is 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile is Cc1cccc(C)c1COc1cc(CC#N)ccc1F.
What is the InChIKey of 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile?
The InChIKey is HHWDLVPHNKWDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-4-3-5-13(2)15(12)11-20-17-10-14(8-9-19)6-7-16(17)18/h3-7,10H,8,11H2,1-2H3.
What are the key properties of 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile?
2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile has a molecular weight of 269.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]acetonitrile is sourced from PubChem (CID 66874991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).