3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile

C13H12FN — CID 170352587

IUPAC3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile
SMILESCC(C)(C)C#Cc1cccc(C#N)c1F
InChIInChI=1S/C13H12FN/c1-13(2,3)8-7-10-5-4-6-11(9-15)12(10)14/h4-6H,1-3H3
InChIKeyKVLNVSBFUZBVFT-UHFFFAOYSA-N
MW201.24 g/mol
LogP3.09
Rot. Bonds

About 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile

3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile (PubChem CID 170352587) has the molecular formula C13H12FN and a molecular weight of 201.24 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile
PubChem CID170352587
Molecular FormulaC13H12FN
Molecular Weight201.24 g/mol
Exact Mass201.10
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile
SMILESCC(C)(C)C#Cc1cccc(C#N)c1F
InChIInChI=1S/C13H12FN/c1-13(2,3)8-7-10-5-4-6-11(9-15)12(10)14/h4-6H,1-3H3
InChIKeyKVLNVSBFUZBVFT-UHFFFAOYSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]phosphane
CID 156800692
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
CID 122242681
4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 82811565
1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
CID 101179296
2-fluoro-3-nitrobenzonitrile
CID 23291017
2-fluoro-3-hydroxybenzonitrile;2-iodopropane
CID 160539344
5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713865
3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride
CID 168966472
3-(2-fluoro-3-methylphenyl)prop-2-ynenitrile
CID 116791062
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
2-fluoro-3-(methoxymethoxy)benzonitrile
CID 142496816

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile (CID 170352587) is 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile is CC(C)(C)C#Cc1cccc(C#N)c1F.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile?
The InChIKey is KVLNVSBFUZBVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN/c1-13(2,3)8-7-10-5-4-6-11(9-15)12(10)14/h4-6H,1-3H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile?
3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile has a molecular weight of 201.24 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile is sourced from PubChem (CID 170352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).