2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile

C16H20FNO — CID 3132827

IUPAC2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
SMILESCCC1(C)CC(CC#N)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H20FNO/c1-3-15(2)12-16(8-10-18,9-11-19-15)13-4-6-14(17)7-5-13/h4-7H,3,8-9,11-12H2,1-2H3
InChIKeyFBGYDEXBNJZDHN-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.96
Rot. Bonds3

About 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile

2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile (PubChem CID 3132827) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
PubChem CID3132827
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
SMILESCCC1(C)CC(CC#N)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H20FNO/c1-3-15(2)12-16(8-10-18,9-11-19-15)13-4-6-14(17)7-5-13/h4-7H,3,8-9,11-12H2,1-2H3
InChIKeyFBGYDEXBNJZDHN-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile?
The IUPAC name of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile (CID 3132827) is 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile is CCC1(C)CC(CC#N)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile?
The InChIKey is FBGYDEXBNJZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-3-15(2)12-16(8-10-18,9-11-19-15)13-4-6-14(17)7-5-13/h4-7H,3,8-9,11-12H2,1-2H3.
What are the key properties of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile?
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile has a molecular weight of 261.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile is sourced from PubChem (CID 3132827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).