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

C21H22FNO — CID 15940491

IUPAC1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)CCc1ccc(-c2ccc(C3(C#N)CC3)cc2F)cc1
InChIInChI=1S/C21H22FNO/c1-20(2,24)10-9-15-3-5-16(6-4-15)18-8-7-17(13-19(18)22)21(14-23)11-12-21/h3-8,13,24H,9-12H2,1-2H3
InChIKeyYGZREJUGQDZMFG-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.75
Rot. Bonds5

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

1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 15940491) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID15940491
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)(O)CCc1ccc(-c2ccc(C3(C#N)CC3)cc2F)cc1
InChIInChI=1S/C21H22FNO/c1-20(2,24)10-9-15-3-5-16(6-4-15)18-8-7-17(13-19(18)22)21(14-23)11-12-21/h3-8,13,24H,9-12H2,1-2H3
InChIKeyYGZREJUGQDZMFG-UHFFFAOYSA-N
XLogP4.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.75
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-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile (CID 15940491) is 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile is CC(C)(O)CCc1ccc(-c2ccc(C3(C#N)CC3)cc2F)cc1.
What is the InChIKey of 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is YGZREJUGQDZMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c1-20(2,24)10-9-15-3-5-16(6-4-15)18-8-7-17(13-19(18)22)21(14-23)11-12-21/h3-8,13,24H,9-12H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
1-[3-fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 323.41 g/mol, XLogP of 4.75, 5 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-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15940491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).