1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene

C19H20ClF5 — CID 121476172

IUPAC1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene
SMILESCCCCCc1ccc(C2=CC=C(CCF)C(F)(F)C2(F)F)c(Cl)c1
InChIInChI=1S/C19H20ClF5/c1-2-3-4-5-13-6-8-15(17(20)12-13)16-9-7-14(10-11-21)18(22,23)19(16,24)25/h6-9,12H,2-5,10-11H2,1H3
InChIKeyHPQYXPNHHQMISJ-UHFFFAOYSA-N
MW378.81 g/mol
LogP7.03
Rot. Bonds7

About 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene

1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene (PubChem CID 121476172) has the molecular formula C19H20ClF5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene
PubChem CID121476172
Molecular FormulaC19H20ClF5
Molecular Weight378.81 g/mol
Exact Mass378.12
IUPAC Name1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene
SMILESCCCCCc1ccc(C2=CC=C(CCF)C(F)(F)C2(F)F)c(Cl)c1
InChIInChI=1S/C19H20ClF5/c1-2-3-4-5-13-6-8-15(17(20)12-13)16-9-7-14(10-11-21)18(22,23)19(16,24)25/h6-9,12H,2-5,10-11H2,1H3
InChIKeyHPQYXPNHHQMISJ-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.81
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
2-(2-chloro-4-hexylphenyl)-5-(2-chlorophenyl)benzene-1,4-diol
CID 16741909
2-chloro-4-heptylaniline
CID 21161447
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688
1-pentyl-4-(4-pentylphenyl)selanylbenzene
CID 175028918
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
methyl 2-chloro-4-pentylbenzoate
CID 154455158
2,4-dibutyl-1-chlorobenzene
CID 18417644
4-octylbenzene-1,2-dithiol
CID 139661282
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2,7,9-tripentylfluoren-9-ol
CID 175293843

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene (CID 121476172) is 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene is CCCCCc1ccc(C2=CC=C(CCF)C(F)(F)C2(F)F)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene?
The InChIKey is HPQYXPNHHQMISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF5/c1-2-3-4-5-13-6-8-15(17(20)12-13)16-9-7-14(10-11-21)18(22,23)19(16,24)25/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene?
1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene has a molecular weight of 378.81 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pentylphenyl)-5,5,6,6-tetrafluoro-4-(2-fluoroethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 121476172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).