4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile

C17H17F2N — CID 19005630

IUPAC4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile
SMILESCCCCC1=CC=C(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C17H17F2N/c1-2-3-4-12-5-7-13(8-6-12)14-9-16(18)15(11-20)17(19)10-14/h5,7,9-10H,2-4,6,8H2,1H3
InChIKeyUQULMBMAGDICDH-UHFFFAOYSA-N
MW273.33 g/mol
LogP5.13
Rot. Bonds4

About 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile

4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile (PubChem CID 19005630) has the molecular formula C17H17F2N and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile
PubChem CID19005630
Molecular FormulaC17H17F2N
Molecular Weight273.33 g/mol
Exact Mass273.13
IUPAC Name4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile
SMILESCCCCC1=CC=C(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C17H17F2N/c1-2-3-4-12-5-7-13(8-6-12)14-9-16(18)15(11-20)17(19)10-14/h5,7,9-10H,2-4,6,8H2,1H3
InChIKeyUQULMBMAGDICDH-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
CID 19005447
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
CID 19005402
methane;1-methyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
CID 143415322
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
CID 70362901
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139852388
4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618837
2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
CID 22044556
3-butyl-6-fluoro-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139961465
2-(4-butylcyclohexa-1,3-dien-1-yl)-4-cyclohexyl-1,3-diazete
CID 126635995
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
CID 134602760
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile (CID 19005630) is 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile is CCCCC1=CC=C(c2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile?
The InChIKey is UQULMBMAGDICDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N/c1-2-3-4-12-5-7-13(8-6-12)14-9-16(18)15(11-20)17(19)10-14/h5,7,9-10H,2-4,6,8H2,1H3.
What are the key properties of 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile?
4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile has a molecular weight of 273.33 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 19005630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).