1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol

C26H30F4O2 — CID 165389140

IUPAC1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(O)(c3ccc(-c4ccc(F)c(F)c4F)c(F)c3)CC2)OC1
InChIInChI=1S/C26H30F4O2/c1-2-3-16-4-9-23(32-15-16)17-10-12-26(31,13-11-17)18-5-6-19(22(28)14-18)20-7-8-21(27)25(30)24(20)29/h5-8,14,16-17,23,31H,2-4,9-13,15H2,1H3
InChIKeyUPQKDKWWQSSARU-UHFFFAOYSA-N
MW450.52 g/mol
LogP6.88
Rot. Bonds5

About 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol

1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol (PubChem CID 165389140) has the molecular formula C26H30F4O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol
PubChem CID165389140
Molecular FormulaC26H30F4O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol
SMILESCCCC1CCC(C2CCC(O)(c3ccc(-c4ccc(F)c(F)c4F)c(F)c3)CC2)OC1
InChIInChI=1S/C26H30F4O2/c1-2-3-16-4-9-23(32-15-16)17-10-12-26(31,13-11-17)18-5-6-19(22(28)14-18)20-7-8-21(27)25(30)24(20)29/h5-8,14,16-17,23,31H,2-4,9-13,15H2,1H3
InChIKeyUPQKDKWWQSSARU-UHFFFAOYSA-N
XLogP6.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one
CID 159726222
magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol
CID 159981552
5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one
CID 159342200
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 155125121
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
[4-[2-[4-(5-propyloxan-2-yl)cyclohexyl]ethyl]phenyl]methanol
CID 70829402
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968
2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine
CID 67968694
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol?
The IUPAC name of 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol (CID 165389140) is 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol?
The canonical SMILES for 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol is CCCC1CCC(C2CCC(O)(c3ccc(-c4ccc(F)c(F)c4F)c(F)c3)CC2)OC1.
What is the InChIKey of 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol?
The InChIKey is UPQKDKWWQSSARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4O2/c1-2-3-16-4-9-23(32-15-16)17-10-12-26(31,13-11-17)18-5-6-19(22(28)14-18)20-7-8-21(27)25(30)24(20)29/h5-8,14,16-17,23,31H,2-4,9-13,15H2,1H3.
What are the key properties of 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol?
1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol has a molecular weight of 450.52 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 165389140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).