(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene

C25H26F2O — CID 139883134

IUPAC(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H26F2O/c1-2-3-6-18-12-15-22-21-8-5-4-7-17(21)11-16-23(22)24(18)19-9-13-20(14-10-19)28-25(26)27/h4-5,7-11,13-14,16,18,24-25H,2-3,6,12,15H2,1H3/t18-,24-/m1/s1
InChIKeyPNICHIIPMLQTEX-HOYKHHGWSA-N
MW380.48 g/mol
LogP7.33
Rot. Bonds6

About (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883134) has the molecular formula C25H26F2O and a molecular weight of 380.48 g/mol. Its IUPAC name is (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883134
Molecular FormulaC25H26F2O
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H26F2O/c1-2-3-6-18-12-15-22-21-8-5-4-7-17(21)11-16-23(22)24(18)19-9-13-20(14-10-19)28-25(26)27/h4-5,7-11,13-14,16,18,24-25H,2-3,6,12,15H2,1H3/t18-,24-/m1/s1
InChIKeyPNICHIIPMLQTEX-HOYKHHGWSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883140
(1R,2R)-2-butyl-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883253
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
(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-3,5-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-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
CID 139883083
(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883066
(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-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)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883134) is (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene is CCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is PNICHIIPMLQTEX-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H26F2O/c1-2-3-6-18-12-15-22-21-8-5-4-7-17(21)11-16-23(22)24(18)19-9-13-20(14-10-19)28-25(26)27/h4-5,7-11,13-14,16,18,24-25H,2-3,6,12,15H2,1H3/t18-,24-/m1/s1.
What are the key properties of (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 380.48 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).