2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile

C15H18FNO — CID 3100237

IUPAC2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile
SMILESCC1(C)CC(CC#N)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C15H18FNO/c1-14(2)11-15(7-9-17,8-10-18-14)12-3-5-13(16)6-4-12/h3-6H,7-8,10-11H2,1-2H3
InChIKeyDPDHQPZJMMVGIJ-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.57
Rot. Bonds2

About 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile

2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile (PubChem CID 3100237) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile
PubChem CID3100237
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile
SMILESCC1(C)CC(CC#N)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C15H18FNO/c1-14(2)11-15(7-9-17,8-10-18-14)12-3-5-13(16)6-4-12/h3-6H,7-8,10-11H2,1-2H3
InChIKeyDPDHQPZJMMVGIJ-UHFFFAOYSA-N
XLogP3.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile (CID 3100237) is 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile is CC1(C)CC(CC#N)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile?
The InChIKey is DPDHQPZJMMVGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-14(2)11-15(7-9-17,8-10-18-14)12-3-5-13(16)6-4-12/h3-6H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile?
2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile has a molecular weight of 247.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]acetonitrile is sourced from PubChem (CID 3100237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).