2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile

C18H18FNO3 — CID 109415991

IUPAC2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
SMILESCc1cc(OCC(O)COc2ccc(CC#N)cc2)ccc1F
InChIInChI=1S/C18H18FNO3/c1-13-10-17(6-7-18(13)19)23-12-15(21)11-22-16-4-2-14(3-5-16)8-9-20/h2-7,10,15,21H,8,11-12H2,1H3
InChIKeyUUELNFZSTUXZJQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile

2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile (PubChem CID 109415991) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
PubChem CID109415991
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
SMILESCc1cc(OCC(O)COc2ccc(CC#N)cc2)ccc1F
InChIInChI=1S/C18H18FNO3/c1-13-10-17(6-7-18(13)19)23-12-15(21)11-22-16-4-2-14(3-5-16)8-9-20/h2-7,10,15,21H,8,11-12H2,1H3
InChIKeyUUELNFZSTUXZJQ-UHFFFAOYSA-N
XLogP3.02
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
1-(4-fluoro-3-methylphenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167965168
2-[4-[2-hydroxy-3-[(3-oxo-1-benzofuran-6-yl)oxy]propoxy]phenyl]acetonitrile
CID 167961672
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 9267513
2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 110887805
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
CID 60730786
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
CID 109416753
2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
CID 63998859
2-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102974798
2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile
CID 103590907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile (CID 109415991) is 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile is Cc1cc(OCC(O)COc2ccc(CC#N)cc2)ccc1F.
What is the InChIKey of 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile?
The InChIKey is UUELNFZSTUXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-13-10-17(6-7-18(13)19)23-12-15(21)11-22-16-4-2-14(3-5-16)8-9-20/h2-7,10,15,21H,8,11-12H2,1H3.
What are the key properties of 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile?
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile has a molecular weight of 315.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile is sourced from PubChem (CID 109415991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).