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

C27H25F3O — CID 139883066

IUPAC(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25F3O/c1-2-3-6-20-12-17-25-23-8-5-4-7-21(23)13-18-26(25)24(20)16-11-19-9-14-22(15-10-19)31-27(28,29)30/h4-5,7-10,13-15,18,20,24H,2-3,6,12,17H2,1H3/t20-,24+/m1/s1
InChIKeyRNCVZNDSYDRLPL-YKSBVNFPSA-N
MW422.49 g/mol
LogP7.63
Rot. Bonds4

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

(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883066) has the molecular formula C27H25F3O and a molecular weight of 422.49 g/mol. Its IUPAC name is (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883066
Molecular FormulaC27H25F3O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25F3O/c1-2-3-6-20-12-17-25-23-8-5-4-7-21(23)13-18-26(25)24(20)16-11-19-9-14-22(15-10-19)31-27(28,29)30/h4-5,7-10,13-15,18,20,24H,2-3,6,12,17H2,1H3/t20-,24+/m1/s1
InChIKeyRNCVZNDSYDRLPL-YKSBVNFPSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883179
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene
CID 139883241
(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)-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-(4-fluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883115
(1R,2R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883178
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883066) is (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is CCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is RNCVZNDSYDRLPL-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H25F3O/c1-2-3-6-20-12-17-25-23-8-5-4-7-21(23)13-18-26(25)24(20)16-11-19-9-14-22(15-10-19)31-27(28,29)30/h4-5,7-10,13-15,18,20,24H,2-3,6,12,17H2,1H3/t20-,24+/m1/s1.
What are the key properties of (1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 422.49 g/mol, XLogP of 7.63, 4 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-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).