(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene

C28H31F3O — CID 139883033

IUPAC(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H31F3O/c1-2-3-4-5-6-10-21-15-18-25-24-11-8-7-9-20(24)14-19-26(25)27(21)22-12-16-23(17-13-22)32-28(29,30)31/h7-9,11-14,16-17,19,21,27H,2-6,10,15,18H2,1H3/t21-,27-/m1/s1
InChIKeyXXGZECYNLRFESQ-JIPXPUAJSA-N
MW440.55 g/mol
LogP8.79
Rot. Bonds8

About (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883033) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883033
Molecular FormulaC28H31F3O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H31F3O/c1-2-3-4-5-6-10-21-15-18-25-24-11-8-7-9-20(24)14-19-26(25)27(21)22-12-16-23(17-13-22)32-28(29,30)31/h7-9,11-14,16-17,19,21,27H,2-6,10,15,18H2,1H3/t21-,27-/m1/s1
InChIKeyXXGZECYNLRFESQ-JIPXPUAJSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 58.79
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

(1R,2R)-1-(4-fluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883115
(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883134
(1R,2R)-2-butyl-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883253
(1R,2R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883178
(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883066
(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883068
(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883140
(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883153
(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883189
(1R,2R)-1-(4-chloro-3-fluorophenyl)-8-fluoro-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883154
(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
CID 139883083
(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883007

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883033) is (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene is CCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is XXGZECYNLRFESQ-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H31F3O/c1-2-3-4-5-6-10-21-15-18-25-24-11-8-7-9-20(24)14-19-26(25)27(21)22-12-16-23(17-13-22)32-28(29,30)31/h7-9,11-14,16-17,19,21,27H,2-6,10,15,18H2,1H3/t21-,27-/m1/s1.
What are the key properties of (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 440.55 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).