2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile

C14H16FNO2 — CID 107719474

IUPAC2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCC(O)c1ccc(OCC2(CC#N)CC2)cc1F
InChIInChI=1S/C14H16FNO2/c1-10(17)12-3-2-11(8-13(12)15)18-9-14(4-5-14)6-7-16/h2-3,8,10,17H,4-6,9H2,1H3
InChIKeySDIKYBQLUMMJRE-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.95
Rot. Bonds5

About 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 107719474) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID107719474
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCC(O)c1ccc(OCC2(CC#N)CC2)cc1F
InChIInChI=1S/C14H16FNO2/c1-10(17)12-3-2-11(8-13(12)15)18-9-14(4-5-14)6-7-16/h2-3,8,10,17H,4-6,9H2,1H3
InChIKeySDIKYBQLUMMJRE-UHFFFAOYSA-N
XLogP2.95
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-(1-hydroxyethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 82001771
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
2-[1-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 113389661
2-[1-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 79009115
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492412
2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 102747144
2-[1-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480924
2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493248
(1R)-1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanol
CID 107720039
1-(2-fluoro-4-propoxyphenyl)ethanol
CID 107719521
1-[4-[2-(4-bromophenoxy)ethoxy]-2-fluorophenyl]ethanol
CID 107719528
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 107720244

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile (CID 107719474) is 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile is CC(O)c1ccc(OCC2(CC#N)CC2)cc1F.
What is the InChIKey of 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is SDIKYBQLUMMJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(17)12-3-2-11(8-13(12)15)18-9-14(4-5-14)6-7-16/h2-3,8,10,17H,4-6,9H2,1H3.
What are the key properties of 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 249.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-fluoro-4-(1-hydroxyethyl)phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 107719474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).