1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile

C20H20FNO — CID 15942491

IUPAC1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(C3(C#N)CC3)cc2F)cc1
InChIInChI=1S/C20H20FNO/c1-19(2,23)12-14-3-5-15(6-4-14)17-8-7-16(11-18(17)21)20(13-22)9-10-20/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyBEKBSTXWJAPYFB-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.36
Rot. Bonds4

About 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile

1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 15942491) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID15942491
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)Cc1ccc(-c2ccc(C3(C#N)CC3)cc2F)cc1
InChIInChI=1S/C20H20FNO/c1-19(2,23)12-14-3-5-15(6-4-14)17-8-7-16(11-18(17)21)20(13-22)9-10-20/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyBEKBSTXWJAPYFB-UHFFFAOYSA-N
XLogP4.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile (CID 15942491) is 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile is CC(C)(O)Cc1ccc(-c2ccc(C3(C#N)CC3)cc2F)cc1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is BEKBSTXWJAPYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO/c1-19(2,23)12-14-3-5-15(6-4-14)17-8-7-16(11-18(17)21)20(13-22)9-10-20/h3-8,11,23H,9-10,12H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 309.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15942491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).