2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene

C26H33ClF2 — CID 139748672

IUPAC2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(Cc3cc(F)c(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C26H33ClF2/c1-2-3-4-5-6-7-19-8-12-22(13-9-19)23-14-10-20(11-15-23)16-21-17-24(28)26(27)25(29)18-21/h10-11,14-15,17-19,22H,2-9,12-13,16H2,1H3
InChIKeyQKBUOEPYYCOFNO-UHFFFAOYSA-N
MW419.00 g/mol
LogP8.84
Rot. Bonds9

About 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene

2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene (PubChem CID 139748672) has the molecular formula C26H33ClF2 and a molecular weight of 419.00 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
PubChem CID139748672
Molecular FormulaC26H33ClF2
Molecular Weight419.00 g/mol
Exact Mass418.22
IUPAC Name2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(Cc3cc(F)c(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C26H33ClF2/c1-2-3-4-5-6-7-19-8-12-22(13-9-19)23-14-10-20(11-15-23)16-21-17-24(28)26(27)25(29)18-21/h10-11,14-15,17-19,22H,2-9,12-13,16H2,1H3
InChIKeyQKBUOEPYYCOFNO-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.00
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54430523
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
CID 88511829

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene?
The IUPAC name of 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene (CID 139748672) is 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene is CCCCCCCC1CCC(c2ccc(Cc3cc(F)c(Cl)c(F)c3)cc2)CC1.
What is the InChIKey of 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene?
The InChIKey is QKBUOEPYYCOFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2/c1-2-3-4-5-6-7-19-8-12-22(13-9-19)23-14-10-20(11-15-23)16-21-17-24(28)26(27)25(29)18-21/h10-11,14-15,17-19,22H,2-9,12-13,16H2,1H3.
What are the key properties of 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene?
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene has a molecular weight of 419.00 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene is sourced from PubChem (CID 139748672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).