[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate

C16H12FNO3 — CID 10107984

IUPAC[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
SMILESCC(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C16H12FNO3/c1-11(19)20-16(10-18)12-7-8-14(17)15(9-12)21-13-5-3-2-4-6-13/h2-9,16H,1H3/t16-/m1/s1
InChIKeyHCYHWOLBBUPMFZ-MRXNPFEDSA-N
MW285.27 g/mol
LogP3.75
Rot. Bonds4

About [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate

[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate (PubChem CID 10107984) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate.

Molecular Properties

Compound Name[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
PubChem CID10107984
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
SMILESCC(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C16H12FNO3/c1-11(19)20-16(10-18)12-7-8-14(17)15(9-12)21-13-5-3-2-4-6-13/h2-9,16H,1H3/t16-/m1/s1
InChIKeyHCYHWOLBBUPMFZ-MRXNPFEDSA-N
XLogP3.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 23332415
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 54148851
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87863470
[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88730292
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
trans-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57321559
trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate
CID 57184251

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate?
The IUPAC name of [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate (CID 10107984) is [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate.
What is the SMILES notation for [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate?
The canonical SMILES for [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate is CC(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate?
The InChIKey is HCYHWOLBBUPMFZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-11(19)20-16(10-18)12-7-8-14(17)15(9-12)21-13-5-3-2-4-6-13/h2-9,16H,1H3/t16-/m1/s1.
What are the key properties of [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate?
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate has a molecular weight of 285.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate is sourced from PubChem (CID 10107984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).