(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene

C25H23F5 — CID 139883153

IUPAC(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C25H23F5/c1-2-3-6-16-10-11-19-18-8-5-4-7-15(18)9-12-20(19)23(16)17-13-21(26)24(22(27)14-17)25(28,29)30/h4-5,7-9,12-14,16,23H,2-3,6,10-11H2,1H3/t16-,23-/m1/s1
InChIKeyMOCHTHIFVQBJGO-WAIKUNEKSA-N
MW418.45 g/mol
LogP8.02
Rot. Bonds4

About (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883153) has the molecular formula C25H23F5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883153
Molecular FormulaC25H23F5
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C25H23F5/c1-2-3-6-16-10-11-19-18-8-5-4-7-15(18)9-12-20(19)23(16)17-13-21(26)24(22(27)14-17)25(28,29)30/h4-5,7-9,12-14,16,23H,2-3,6,10-11H2,1H3/t16-,23-/m1/s1
InChIKeyMOCHTHIFVQBJGO-WAIKUNEKSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883068
(1R,2R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883178
(1R,2R)-2-butyl-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883253
(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-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
CID 139883083
(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883179
(1R,2R)-1-(4-chloro-3-fluorophenyl)-8-fluoro-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883154
(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883007
(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883189
(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883066

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883153) is (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene is CCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is MOCHTHIFVQBJGO-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H23F5/c1-2-3-6-16-10-11-19-18-8-5-4-7-15(18)9-12-20(19)23(16)17-13-21(26)24(22(27)14-17)25(28,29)30/h4-5,7-9,12-14,16,23H,2-3,6,10-11H2,1H3/t16-,23-/m1/s1.
What are the key properties of (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 418.45 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).