2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile

C33H22F2N2O2 — CID 23173787

IUPAC2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(O)cc2)cc1F.N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F
InChIInChI=1S/C20H14FNO.C13H8FNO/c21-20-12-17(6-7-18(20)13-22)16-8-10-19(11-9-16)23-14-15-4-2-1-3-5-15;14-13-7-10(1-2-11(13)8-15)9-3-5-12(16)6-4-9/h1-12H,14H2;1-7,16H
InChIKeyHFEPBSSYSXCWOH-UHFFFAOYSA-N
MW516.55 g/mol
LogP8.01
Rot. Bonds5

About 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile

2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile (PubChem CID 23173787) has the molecular formula C33H22F2N2O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
PubChem CID23173787
Molecular FormulaC33H22F2N2O2
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(O)cc2)cc1F.N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F
InChIInChI=1S/C20H14FNO.C13H8FNO/c21-20-12-17(6-7-18(20)13-22)16-8-10-19(11-9-16)23-14-15-4-2-1-3-5-15;14-13-7-10(1-2-11(13)8-15)9-3-5-12(16)6-4-9/h1-12H,14H2;1-7,16H
InChIKeyHFEPBSSYSXCWOH-UHFFFAOYSA-N
XLogP8.01
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
3-fluoro-4-(4-phenylmethoxyphenyl)phenol
CID 53219756
3-fluoro-5-(4-phenylmethoxyphenyl)phenol
CID 53219757
4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
CID 118260666
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
2-fluoro-4-[3-(hydroxymethyl)phenyl]benzonitrile
CID 118042438
2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460804
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
CID 101497715
4-(4-chloro-2-fluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686449

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile (CID 23173787) is 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile is N#Cc1ccc(-c2ccc(O)cc2)cc1F.N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile?
The InChIKey is HFEPBSSYSXCWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO.C13H8FNO/c21-20-12-17(6-7-18(20)13-22)16-8-10-19(11-9-16)23-14-15-4-2-1-3-5-15;14-13-7-10(1-2-11(13)8-15)9-3-5-12(16)6-4-9/h1-12H,14H2;1-7,16H.
What are the key properties of 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile?
2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile has a molecular weight of 516.55 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile is sourced from PubChem (CID 23173787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).