4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile

C13H14FNO — CID 146168871

IUPAC4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile
SMILESC[C@]1(F)CCO[C@@H](c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H14FNO/c1-13(14)6-7-16-12(8-13)11-4-2-10(9-15)3-5-11/h2-5,12H,6-8H2,1H3/t12-,13+/m1/s1
InChIKeyKSKNFLBFRDCPGL-OLZOCXBDSA-N
MW219.26 g/mol
LogP3.14
Rot. Bonds1

About 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile

4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile (PubChem CID 146168871) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile
PubChem CID146168871
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile
SMILESC[C@]1(F)CCO[C@@H](c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H14FNO/c1-13(14)6-7-16-12(8-13)11-4-2-10(9-15)3-5-11/h2-5,12H,6-8H2,1H3/t12-,13+/m1/s1
InChIKeyKSKNFLBFRDCPGL-OLZOCXBDSA-N
XLogP3.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13285141
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2-Methoxy-2-phenylacetonitrile
CID 320056
4-(Oxiran-2-yl)benzonitrile
CID 40494
4-(1-Hydroxyethyl)benzonitrile
CID 583335
4-(Benzyloxy)butanenitrile
CID 20458213
gamma-Methoxybenzenebutanenitrile
CID 97991
4-((1R)-1-Hydroxyethyl)benzonitrile
CID 11105510
4-((1S)-1-hydroxyethyl)benzonitrile
CID 11768717
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile (CID 146168871) is 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile is C[C@]1(F)CCO[C@@H](c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile?
The InChIKey is KSKNFLBFRDCPGL-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H14FNO/c1-13(14)6-7-16-12(8-13)11-4-2-10(9-15)3-5-11/h2-5,12H,6-8H2,1H3/t12-,13+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile?
4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile has a molecular weight of 219.26 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile is sourced from PubChem (CID 146168871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).