3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile

C14H16FNO3 — CID 103715861

IUPAC3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCCOC2)cc1F
InChIInChI=1S/C14H16FNO3/c1-18-12-4-3-10(7-11(12)15)13(17)14(8-16)5-2-6-19-9-14/h3-4,7,13,17H,2,5-6,9H2,1H3
InChIKeyUFVVNCRKZXPTPP-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.19
Rot. Bonds3

About 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile

3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile (PubChem CID 103715861) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
PubChem CID103715861
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCCOC2)cc1F
InChIInChI=1S/C14H16FNO3/c1-18-12-4-3-10(7-11(12)15)13(17)14(8-16)5-2-6-19-9-14/h3-4,7,13,17H,2,5-6,9H2,1H3
InChIKeyUFVVNCRKZXPTPP-UHFFFAOYSA-N
XLogP2.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 113246791
3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
CID 103715865
3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 114113357
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
CID 103715719
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999
3-[(3,5-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715802
3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
CID 103715741
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
[1-(dimethylamino)cyclohexyl]-(3-fluoro-4-methoxyphenyl)methanol
CID 79066938
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
CID 103715747
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 81441779

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile (CID 103715861) is 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile is COc1ccc(C(O)C2(C#N)CCCOC2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile?
The InChIKey is UFVVNCRKZXPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-18-12-4-3-10(7-11(12)15)13(17)14(8-16)5-2-6-19-9-14/h3-4,7,13,17H,2,5-6,9H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile?
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile has a molecular weight of 265.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).