2-fluoro-4-propan-2-ylbenzonitrile

C10H10FN — CID 59836617

IUPAC2-fluoro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H10FN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3
InChIKeyXWMRWQUPWYVUCU-UHFFFAOYSA-N
MW163.19 g/mol
LogP2.82
Rot. Bonds1

About 2-fluoro-4-propan-2-ylbenzonitrile

2-fluoro-4-propan-2-ylbenzonitrile (PubChem CID 59836617) has the molecular formula C10H10FN and a molecular weight of 163.19 g/mol. Its IUPAC name is 2-fluoro-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-propan-2-ylbenzonitrile
PubChem CID59836617
Molecular FormulaC10H10FN
Molecular Weight163.19 g/mol
Exact Mass163.08
IUPAC Name2-fluoro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H10FN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3
InChIKeyXWMRWQUPWYVUCU-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile
CID 58431362
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
CID 103930722
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
CID 115914455
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
CID 115914520
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
2-fluoro-4-[hydroxy(pyridin-4-yl)methyl]benzonitrile
CID 156870865

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-propan-2-ylbenzonitrile?
The IUPAC name of 2-fluoro-4-propan-2-ylbenzonitrile (CID 59836617) is 2-fluoro-4-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-propan-2-ylbenzonitrile?
The canonical SMILES for 2-fluoro-4-propan-2-ylbenzonitrile is CC(C)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-propan-2-ylbenzonitrile?
The InChIKey is XWMRWQUPWYVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3.
What are the key properties of 2-fluoro-4-propan-2-ylbenzonitrile?
2-fluoro-4-propan-2-ylbenzonitrile has a molecular weight of 163.19 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 59836617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).