4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile

C13H14FN — CID 176962886

IUPAC4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile
SMILESCC(C)C1(c2cc(C#N)ccc2F)CC1
InChIInChI=1S/C13H14FN/c1-9(2)13(5-6-13)11-7-10(8-15)3-4-12(11)14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyPEXQFFKXXYQYRG-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.38
Rot. Bonds2

About 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile

4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile (PubChem CID 176962886) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile
PubChem CID176962886
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile
SMILESCC(C)C1(c2cc(C#N)ccc2F)CC1
InChIInChI=1S/C13H14FN/c1-9(2)13(5-6-13)11-7-10(8-15)3-4-12(11)14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyPEXQFFKXXYQYRG-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-3-methylbenzonitrile
CID 2779180
1-[1-(2,5-difluorophenyl)cyclopropyl]ethanol
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3-[1-(1-aminoethyl)cyclopropyl]benzonitrile
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4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
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3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile (CID 176962886) is 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile is CC(C)C1(c2cc(C#N)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile?
The InChIKey is PEXQFFKXXYQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN/c1-9(2)13(5-6-13)11-7-10(8-15)3-4-12(11)14/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile?
4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile has a molecular weight of 203.26 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-propan-2-ylcyclopropyl)benzonitrile is sourced from PubChem (CID 176962886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).