(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene

C27H24F4 — CID 139883179

IUPAC(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H24F4/c1-2-3-6-19-11-14-23-21-8-5-4-7-20(21)12-15-24(23)22(19)13-9-18-10-16-25(26(28)17-18)27(29,30)31/h4-5,7-8,10,12,15-17,19,22H,2-3,6,11,14H2,1H3/t19-,22+/m1/s1
InChIKeyXDEGWERBFPQMSW-KNQAVFIVSA-N
MW424.48 g/mol
LogP7.89
Rot. Bonds3

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

(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883179) has the molecular formula C27H24F4 and a molecular weight of 424.48 g/mol. Its IUPAC name is (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883179
Molecular FormulaC27H24F4
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H24F4/c1-2-3-6-19-11-14-23-21-8-5-4-7-20(21)12-15-24(23)22(19)13-9-18-10-16-25(26(28)17-18)27(29,30)31/h4-5,7-8,10,12,15-17,19,22H,2-3,6,11,14H2,1H3/t19-,22+/m1/s1
InChIKeyXDEGWERBFPQMSW-KNQAVFIVSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene
CID 139883241
(1R,2R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883178
(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)-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
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883179) is (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is CCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is XDEGWERBFPQMSW-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H24F4/c1-2-3-6-19-11-14-23-21-8-5-4-7-20(21)12-15-24(23)22(19)13-9-18-10-16-25(26(28)17-18)27(29,30)31/h4-5,7-8,10,12,15-17,19,22H,2-3,6,11,14H2,1H3/t19-,22+/m1/s1.
What are the key properties of (1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 424.48 g/mol, XLogP of 7.89, 3 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-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).