4-(3-fluorophenyl)oxane-4-carbonitrile

C12H12FNO — CID 43119033

IUPAC4-(3-fluorophenyl)oxane-4-carbonitrile
SMILESN#CC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C12H12FNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKeyISKQMVJXZOBQJH-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.40
Rot. Bonds1

About 4-(3-fluorophenyl)oxane-4-carbonitrile

4-(3-fluorophenyl)oxane-4-carbonitrile (PubChem CID 43119033) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-(3-fluorophenyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)oxane-4-carbonitrile
PubChem CID43119033
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name4-(3-fluorophenyl)oxane-4-carbonitrile
SMILESN#CC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C12H12FNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKeyISKQMVJXZOBQJH-UHFFFAOYSA-N
XLogP2.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenyltetrahydro-2H-pyran-4-carbonitrile
CID 222960
2-(4-Fluorophenyl)-4-methoxybutanenitrile (47)
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3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-fluorophenyl)propanenitrile
CID 3329105
4-(4-(Trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628066
2-(4-Fluorophenyl)-4-(2-methoxyethoxy)butanenitrile
CID 56840698
2-((4-Fluorophenyl)methyl)-3-hydroxypropanenitrile
CID 47002215
1-(4-Fluorophenyl)-3-hydroxycyclobutane-1-carbonitrile
CID 58380988
[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3132827
4-(4-Fluorophenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628063
4-(3-Fluorooxetan-3-yl)benzonitrile
CID 59504698
(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 89769621
4-[2-(4-Fluorophenyl)ethyl]oxane
CID 141096687

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)oxane-4-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)oxane-4-carbonitrile (CID 43119033) is 4-(3-fluorophenyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)oxane-4-carbonitrile is N#CC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 4-(3-fluorophenyl)oxane-4-carbonitrile?
The InChIKey is ISKQMVJXZOBQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2.
What are the key properties of 4-(3-fluorophenyl)oxane-4-carbonitrile?
4-(3-fluorophenyl)oxane-4-carbonitrile has a molecular weight of 205.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)oxane-4-carbonitrile is sourced from PubChem (CID 43119033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).