3-(2-fluoropropyl)benzonitrile

C10H10FN — CID 117276196

IUPAC3-(2-fluoropropyl)benzonitrile
SMILESCC(F)Cc1cccc(C#N)c1
InChIInChI=1S/C10H10FN/c1-8(11)5-9-3-2-4-10(6-9)7-12/h2-4,6,8H,5H2,1H3
InChIKeyWTPBIBXGDQLSLQ-UHFFFAOYSA-N
MW163.19 g/mol
LogP2.46
Rot. Bonds2

About 3-(2-fluoropropyl)benzonitrile

3-(2-fluoropropyl)benzonitrile (PubChem CID 117276196) has the molecular formula C10H10FN and a molecular weight of 163.19 g/mol. Its IUPAC name is 3-(2-fluoropropyl)benzonitrile.

Molecular Properties

Compound Name3-(2-fluoropropyl)benzonitrile
PubChem CID117276196
Molecular FormulaC10H10FN
Molecular Weight163.19 g/mol
Exact Mass163.08
IUPAC Name3-(2-fluoropropyl)benzonitrile
SMILESCC(F)Cc1cccc(C#N)c1
InChIInChI=1S/C10H10FN/c1-8(11)5-9-3-2-4-10(6-9)7-12/h2-4,6,8H,5H2,1H3
InChIKeyWTPBIBXGDQLSLQ-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(2-methylbutyl)benzonitrile
CID 56618618
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-propylbenzonitrile
CID 18415311
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(phosphanylmethyl)benzonitrile
CID 143041927
N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
CID 118978563
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropyl)benzonitrile?
The IUPAC name of 3-(2-fluoropropyl)benzonitrile (CID 117276196) is 3-(2-fluoropropyl)benzonitrile.
What is the SMILES notation for 3-(2-fluoropropyl)benzonitrile?
The canonical SMILES for 3-(2-fluoropropyl)benzonitrile is CC(F)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-fluoropropyl)benzonitrile?
The InChIKey is WTPBIBXGDQLSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN/c1-8(11)5-9-3-2-4-10(6-9)7-12/h2-4,6,8H,5H2,1H3.
What are the key properties of 3-(2-fluoropropyl)benzonitrile?
3-(2-fluoropropyl)benzonitrile has a molecular weight of 163.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropyl)benzonitrile is sourced from PubChem (CID 117276196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).