4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile

C17H16FNO2 — CID 104930207

IUPAC4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc([C@H](C)O)cc1F
InChIInChI=1S/C17H16FNO2/c1-11-7-13(9-19)3-4-15(11)10-21-17-6-5-14(12(2)20)8-16(17)18/h3-8,12,20H,10H2,1-2H3/t12-/m0/s1
InChIKeySZYWRIYHFNPNFW-LBPRGKRZSA-N
MW285.32 g/mol
LogP3.64
Rot. Bonds4

About 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile

4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 104930207) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
PubChem CID104930207
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc([C@H](C)O)cc1F
InChIInChI=1S/C17H16FNO2/c1-11-7-13(9-19)3-4-15(11)10-21-17-6-5-14(12(2)20)8-16(17)18/h3-8,12,20H,10H2,1-2H3/t12-/m0/s1
InChIKeySZYWRIYHFNPNFW-LBPRGKRZSA-N
XLogP3.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941631
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile (CID 104930207) is 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc([C@H](C)O)cc1F.
What is the InChIKey of 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is SZYWRIYHFNPNFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-11-7-13(9-19)3-4-15(11)10-21-17-6-5-14(12(2)20)8-16(17)18/h3-8,12,20H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 104930207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).