1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene

C17H20F2 — CID 19005447

IUPAC1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
SMILESCCCCCC1=CC=C(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H20F2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h6,8,10-12H,2-5,7,9H2,1H3
InChIKeyBSCXVZILZBSJGE-UHFFFAOYSA-N
MW262.34 g/mol
LogP5.65
Rot. Bonds5

About 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene

1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene (PubChem CID 19005447) has the molecular formula C17H20F2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
PubChem CID19005447
Molecular FormulaC17H20F2
Molecular Weight262.34 g/mol
Exact Mass262.15
IUPAC Name1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
SMILESCCCCCC1=CC=C(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H20F2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h6,8,10-12H,2-5,7,9H2,1H3
InChIKeyBSCXVZILZBSJGE-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methane;1-methyl-4-(4-pentylcyclohexa-1,3-dien-1-yl)benzene
CID 143415322
4-(4-butylcyclohexa-1,3-dien-1-yl)-2,6-difluorobenzonitrile
CID 19005630
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
CID 19005402
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
CID 19005660
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene
CID 19005572
1-fluoro-4-propylcyclohexa-1,3-diene
CID 89167431
calcium;hydride;4-pentyl-2,3-dihydropyridine
CID 173418730
2-(4-butylcyclohexa-1,3-dien-1-yl)-4-cyclohexyl-1,3-diazete
CID 126635995
1,3,5-trifluoro-2-heptylbenzene
CID 59545279
4-pentylcyclohex-3-en-1-one
CID 15219552
5-(2,6-difluoro-4-pentylphenyl)-2-(3,5-difluorophenyl)pyrimidine
CID 19380596

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene?
The IUPAC name of 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene (CID 19005447) is 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene?
The canonical SMILES for 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene is CCCCCC1=CC=C(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene?
The InChIKey is BSCXVZILZBSJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-16(18)12-17(19)11-15/h6,8,10-12H,2-5,7,9H2,1H3.
What are the key properties of 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene?
1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene has a molecular weight of 262.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(4-pentylcyclohexa-1,3-dien-1-yl)benzene is sourced from PubChem (CID 19005447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).