[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate

C11H12FNO — CID 156524535

IUPAC[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate
SMILESCC[C@@H](OC#N)c1ccc(C)c(F)c1
InChIInChI=1S/C11H12FNO/c1-3-11(14-7-13)9-5-4-8(2)10(12)6-9/h4-6,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyPMMCFZSYWXMFPB-LLVKDONJSA-N
MW193.22 g/mol
LogP3.08
Rot. Bonds3

About [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate

[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate (PubChem CID 156524535) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate.

Molecular Properties

Compound Name[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate
PubChem CID156524535
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate
SMILESCC[C@@H](OC#N)c1ccc(C)c(F)c1
InChIInChI=1S/C11H12FNO/c1-3-11(14-7-13)9-5-4-8(2)10(12)6-9/h4-6,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyPMMCFZSYWXMFPB-LLVKDONJSA-N
XLogP3.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-fluoro-2,3-dimethylphenyl)propyl] cyanate
CID 156524157
1-(3-fluoro-4-methylphenyl)-2-methoxybutan-1-ol
CID 107128607
2-(butan-2-ylamino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648620
4-(1-methoxypropyl)-1,2-dimethylbenzene
CID 54163976
1-(3-fluoro-4-methylphenyl)butane-1,2-diol
CID 107128649
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
1-(3-fluoro-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 79446498
N-[1-(3-fluoro-4-methylphenyl)propyl]hydroxylamine
CID 130150239
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
2-ethoxy-1-(3-fluoro-4-methylphenyl)ethanol
CID 79568215
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
2-fluoro-4-[1-fluoro-2-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 86172887

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate?
The IUPAC name of [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate (CID 156524535) is [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate.
What is the SMILES notation for [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate?
The canonical SMILES for [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate is CC[C@@H](OC#N)c1ccc(C)c(F)c1.
What is the InChIKey of [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate?
The InChIKey is PMMCFZSYWXMFPB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12FNO/c1-3-11(14-7-13)9-5-4-8(2)10(12)6-9/h4-6,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate?
[(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate has a molecular weight of 193.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluoro-4-methylphenyl)propyl] cyanate is sourced from PubChem (CID 156524535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).