1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile

C13H14FN — CID 84777395

IUPAC1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile
SMILESCC(C)c1cc(F)cc(C2(C#N)CC2)c1
InChIInChI=1S/C13H14FN/c1-9(2)10-5-11(7-12(14)6-10)13(8-15)3-4-13/h5-7,9H,3-4H2,1-2H3
InChIKeyBYWIBNSMLRBFGL-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.50
Rot. Bonds2

About 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile

1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile (PubChem CID 84777395) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile
PubChem CID84777395
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile
SMILESCC(C)c1cc(F)cc(C2(C#N)CC2)c1
InChIInChI=1S/C13H14FN/c1-9(2)10-5-11(7-12(14)6-10)13(8-15)3-4-13/h5-7,9H,3-4H2,1-2H3
InChIKeyBYWIBNSMLRBFGL-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile (CID 84777395) is 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile is CC(C)c1cc(F)cc(C2(C#N)CC2)c1.
What is the InChIKey of 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is BYWIBNSMLRBFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN/c1-9(2)10-5-11(7-12(14)6-10)13(8-15)3-4-13/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile?
1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 203.26 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 84777395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).