4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile

C35H34F2N2 — CID 67921295

IUPAC4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile
SMILESCCC(F)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCC(F)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H18FN.C17H16FN/c1-2-3-4-18(19)17-11-9-16(10-12-17)15-7-5-14(13-20)6-8-15;1-2-17(18)11-13-3-7-15(8-4-13)16-9-5-14(12-19)6-10-16/h5-12,18H,2-4H2,1H3;3-10,17H,2,11H2,1H3
InChIKeyFGHDRSARYOOAAZ-UHFFFAOYSA-N
MW520.67 g/mol
LogP9.94
Rot. Bonds9

About 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile

4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile (PubChem CID 67921295) has the molecular formula C35H34F2N2 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile
PubChem CID67921295
Molecular FormulaC35H34F2N2
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Name4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile
SMILESCCC(F)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCC(F)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H18FN.C17H16FN/c1-2-3-4-18(19)17-11-9-16(10-12-17)15-7-5-14(13-20)6-8-15;1-2-17(18)11-13-3-7-15(8-4-13)16-9-5-14(12-19)6-10-16/h5-12,18H,2-4H2,1H3;3-10,17H,2,11H2,1H3
InChIKeyFGHDRSARYOOAAZ-UHFFFAOYSA-N
XLogP9.94
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
4-[2-(sulfanylmethyl)tridecyl]benzonitrile
CID 21492436
4-[(2S)-2-fluorohexoxy]benzonitrile
CID 139777723
4-dodecan-6-ylbenzonitrile
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4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-heptylbenzonitrile
CID 575863
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile (CID 67921295) is 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile is CCC(F)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCC(F)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile?
The InChIKey is FGHDRSARYOOAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN.C17H16FN/c1-2-3-4-18(19)17-11-9-16(10-12-17)15-7-5-14(13-20)6-8-15;1-2-17(18)11-13-3-7-15(8-4-13)16-9-5-14(12-19)6-10-16/h5-12,18H,2-4H2,1H3;3-10,17H,2,11H2,1H3.
What are the key properties of 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile?
4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile has a molecular weight of 520.67 g/mol, XLogP of 9.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile is sourced from PubChem (CID 67921295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).