5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile

C12H14FNO2 — CID 117319407

IUPAC5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(C(C)(C)F)cc(C#N)c1OC
InChIInChI=1S/C12H14FNO2/c1-12(2,13)9-5-8(7-14)11(16-4)10(6-9)15-3/h5-6H,1-4H3
InChIKeyLLKNUYDPZNCFLZ-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.78
Rot. Bonds3

About 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile

5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile (PubChem CID 117319407) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
PubChem CID117319407
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(C(C)(C)F)cc(C#N)c1OC
InChIInChI=1S/C12H14FNO2/c1-12(2,13)9-5-8(7-14)11(16-4)10(6-9)15-3/h5-6H,1-4H3
InChIKeyLLKNUYDPZNCFLZ-UHFFFAOYSA-N
XLogP2.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzene
CID 84714628
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286
2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171024120
3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117319522
5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
CID 117295608
2-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]propan-1-amine
CID 117391698

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile?
The IUPAC name of 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile (CID 117319407) is 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile is COc1cc(C(C)(C)F)cc(C#N)c1OC.
What is the InChIKey of 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile?
The InChIKey is LLKNUYDPZNCFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(2,13)9-5-8(7-14)11(16-4)10(6-9)15-3/h5-6H,1-4H3.
What are the key properties of 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile?
5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile has a molecular weight of 223.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 117319407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).