(3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile

C12H12FNO2 — CID 129262417

IUPAC(3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile
SMILESCc1ccc(F)cc1O[C@H]1COC[C@@H]1C#N
InChIInChI=1S/C12H12FNO2/c1-8-2-3-10(13)4-11(8)16-12-7-15-6-9(12)5-14/h2-4,9,12H,6-7H2,1H3/t9-,12-/m0/s1
InChIKeyVVXMYFSAVXGHEO-CABZTGNLSA-N
MW221.23 g/mol
LogP2.05
Rot. Bonds2

About (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile

(3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile (PubChem CID 129262417) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile
PubChem CID129262417
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile
SMILESCc1ccc(F)cc1O[C@H]1COC[C@@H]1C#N
InChIInChI=1S/C12H12FNO2/c1-8-2-3-10(13)4-11(8)16-12-7-15-6-9(12)5-14/h2-4,9,12H,6-7H2,1H3/t9-,12-/m0/s1
InChIKeyVVXMYFSAVXGHEO-CABZTGNLSA-N
XLogP2.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
3-(5-fluoro-2-methylphenoxy)oxane
CID 107137933
2-cyclohexyloxy-4-fluoro-1-methylbenzene
CID 102990540
3-(5-fluoro-2-methylphenoxy)azetidine
CID 84657893
4-fluoro-2-(4-methoxycyclohexyl)oxy-1-methylbenzene
CID 90140548
2-(3,5-dimethylcyclohexyl)oxy-4-fluoro-1-methylbenzene
CID 102990439
8-(5-fluoro-2-methylphenoxy)-5-oxaspiro[3.5]nonane
CID 102990531
cyclopropanamine;4-fluoro-2-methoxy-1-methylbenzene
CID 145378951
7-(5-fluoro-2-methylphenoxy)-1,4-dioxaspiro[4.5]decan-8-ol
CID 102983340
3-(2,5-difluorophenoxy)oxan-4-amine
CID 63268749
(3S,4S)-4-(2-methylphenoxy)oxolan-3-ol
CID 155905989
2-(5-fluoro-2-methylphenoxy)-4-propan-2-ylcyclohexan-1-amine
CID 102981024

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile?
The IUPAC name of (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile (CID 129262417) is (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile is Cc1ccc(F)cc1O[C@H]1COC[C@@H]1C#N.
What is the InChIKey of (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile?
The InChIKey is VVXMYFSAVXGHEO-CABZTGNLSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8-2-3-10(13)4-11(8)16-12-7-15-6-9(12)5-14/h2-4,9,12H,6-7H2,1H3/t9-,12-/m0/s1.
What are the key properties of (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile?
(3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile has a molecular weight of 221.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(5-fluoro-2-methylphenoxy)oxolane-3-carbonitrile is sourced from PubChem (CID 129262417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).