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

C30H31F3 — CID 139883189

IUPAC(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H31F3/c1-2-3-4-5-6-9-24-16-20-28-26-11-8-7-10-23(26)15-21-29(28)27(24)19-14-22-12-17-25(18-13-22)30(31,32)33/h7-8,10-13,15,17-18,21,24,27H,2-6,9,16,20H2,1H3/t24-,27+/m1/s1
InChIKeyWPYIBUZCEZUWEF-SQHAQQRYSA-N
MW448.57 g/mol
LogP8.92
Rot. Bonds6

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

(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883189) has the molecular formula C30H31F3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883189
Molecular FormulaC30H31F3
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H31F3/c1-2-3-4-5-6-9-24-16-20-28-26-11-8-7-10-23(26)15-21-29(28)27(24)19-14-22-12-17-25(18-13-22)30(31,32)33/h7-8,10-13,15,17-18,21,24,27H,2-6,9,16,20H2,1H3/t24-,27+/m1/s1
InChIKeyWPYIBUZCEZUWEF-SQHAQQRYSA-N
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883066
(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883179
(1R,2R)-2-butyl-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883253
(1R,2R)-1-[2-(3,4-difluorophenyl)ethynyl]-2-ethyl-1,2,3,4-tetrahydrophenanthrene
CID 139883241
(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
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883153
(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883134
4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22044603

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883189) is (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is CCCCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is WPYIBUZCEZUWEF-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H31F3/c1-2-3-4-5-6-9-24-16-20-28-26-11-8-7-10-23(26)15-21-29(28)27(24)19-14-22-12-17-25(18-13-22)30(31,32)33/h7-8,10-13,15,17-18,21,24,27H,2-6,9,16,20H2,1H3/t24-,27+/m1/s1.
What are the key properties of (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 448.57 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).