(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene

C26H27ClF2 — CID 139883068

IUPAC(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C26H27ClF2/c1-2-3-4-5-9-18-12-13-21-20-10-7-6-8-17(20)11-14-22(21)25(18)19-15-23(28)26(27)24(29)16-19/h6-8,10-11,14-16,18,25H,2-5,9,12-13H2,1H3/t18-,25-/m1/s1
InChIKeyUBRFHPBJQLHPJB-IQGLISFBSA-N
MW412.95 g/mol
LogP8.44
Rot. Bonds6

About (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883068) has the molecular formula C26H27ClF2 and a molecular weight of 412.95 g/mol. Its IUPAC name is (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883068
Molecular FormulaC26H27ClF2
Molecular Weight412.95 g/mol
Exact Mass412.18
IUPAC Name(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C26H27ClF2/c1-2-3-4-5-9-18-12-13-21-20-10-7-6-8-17(20)11-14-22(21)25(18)19-15-23(28)26(27)24(29)16-19/h6-8,10-11,14-16,18,25H,2-5,9,12-13H2,1H3/t18-,25-/m1/s1
InChIKeyUBRFHPBJQLHPJB-IQGLISFBSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 58.44
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

(1R,2R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883178
(1R,2R)-1-(4-fluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883115
(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883153
(1R,2R)-1-(4-chloro-3-fluorophenyl)-8-fluoro-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883154
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
(1R,2R)-2-butyl-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883253
(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
CID 139883083
(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883134
(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883189
(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883007
(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883140
(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883179

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene (CID 139883068) is (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene is CCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is UBRFHPBJQLHPJB-IQGLISFBSA-N. The full InChI is InChI=1S/C26H27ClF2/c1-2-3-4-5-9-18-12-13-21-20-10-7-6-8-17(20)11-14-22(21)25(18)19-15-23(28)26(27)24(29)16-19/h6-8,10-11,14-16,18,25H,2-5,9,12-13H2,1H3/t18-,25-/m1/s1.
What are the key properties of (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 412.95 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).