1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene

C28H39FO — CID 57204959

IUPAC1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H39FO/c1-2-3-4-5-6-10-23-11-7-8-12-24(23)13-9-22-30-28-20-16-26(17-21-28)25-14-18-27(29)19-15-25/h14-21,23-24H,2-13,22H2,1H3
InChIKeyGFWPWAGCDFZOLA-UHFFFAOYSA-N
MW410.62 g/mol
LogP8.82
Rot. Bonds12

About 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene

1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene (PubChem CID 57204959) has the molecular formula C28H39FO and a molecular weight of 410.62 g/mol. Its IUPAC name is 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
PubChem CID57204959
Molecular FormulaC28H39FO
Molecular Weight410.62 g/mol
Exact Mass410.30
IUPAC Name1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H39FO/c1-2-3-4-5-6-10-23-11-7-8-12-24(23)13-9-22-30-28-20-16-26(17-21-28)25-14-18-27(29)19-15-25/h14-21,23-24H,2-13,22H2,1H3
InChIKeyGFWPWAGCDFZOLA-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57023746
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 57027738
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene (CID 57204959) is 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene is CCCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene?
The InChIKey is GFWPWAGCDFZOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FO/c1-2-3-4-5-6-10-23-11-7-8-12-24(23)13-9-22-30-28-20-16-26(17-21-28)25-14-18-27(29)19-15-25/h14-21,23-24H,2-13,22H2,1H3.
What are the key properties of 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene?
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene has a molecular weight of 410.62 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene is sourced from PubChem (CID 57204959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).