2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile

C17H14FN — CID 163804142

IUPAC2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile
SMILESC=C1C=CC=CC=CC1Cc1cccc(C#N)c1F
InChIInChI=1S/C17H14FN/c1-13-7-4-2-3-5-8-14(13)11-15-9-6-10-16(12-19)17(15)18/h2-10,14H,1,11H2
InChIKeyNHNRNJHYRXFNBL-UHFFFAOYSA-N
MW251.30 g/mol
LogP4.09
Rot. Bonds2

About 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile

2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile (PubChem CID 163804142) has the molecular formula C17H14FN and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile
PubChem CID163804142
Molecular FormulaC17H14FN
Molecular Weight251.30 g/mol
Exact Mass251.11
IUPAC Name2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile
SMILESC=C1C=CC=CC=CC1Cc1cccc(C#N)c1F
InChIInChI=1S/C17H14FN/c1-13-7-4-2-3-5-8-14(13)11-15-9-6-10-16(12-19)17(15)18/h2-10,14H,1,11H2
InChIKeyNHNRNJHYRXFNBL-UHFFFAOYSA-N
XLogP4.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
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2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
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2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
CID 103912199
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile (CID 163804142) is 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile is C=C1C=CC=CC=CC1Cc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile?
The InChIKey is NHNRNJHYRXFNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN/c1-13-7-4-2-3-5-8-14(13)11-15-9-6-10-16(12-19)17(15)18/h2-10,14H,1,11H2.
What are the key properties of 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile?
2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile has a molecular weight of 251.30 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(8-methylidenecycloocta-2,4,6-trien-1-yl)methyl]benzonitrile is sourced from PubChem (CID 163804142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).