(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene

C24H24ClF — CID 139883083

IUPAC(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccc(F)cc23)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF/c1-2-3-4-17-9-13-21-22(24(17)18-5-10-19(25)11-6-18)14-8-16-7-12-20(26)15-23(16)21/h5-8,10-12,14-15,17,24H,2-4,9,13H2,1H3/t17-,24-/m1/s1
InChIKeyJXUVBCUZKWOTGY-MZNJEOGPSA-N
MW366.91 g/mol
LogP7.52
Rot. Bonds4

About (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883083) has the molecular formula C24H24ClF and a molecular weight of 366.91 g/mol. Its IUPAC name is (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883083
Molecular FormulaC24H24ClF
Molecular Weight366.91 g/mol
Exact Mass366.16
IUPAC Name(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC[C@@H]1CCc2c(ccc3ccc(F)cc23)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF/c1-2-3-4-17-9-13-21-22(24(17)18-5-10-19(25)11-6-18)14-8-16-7-12-20(26)15-23(16)21/h5-8,10-12,14-15,17,24H,2-4,9,13H2,1H3/t17-,24-/m1/s1
InChIKeyJXUVBCUZKWOTGY-MZNJEOGPSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.91
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,2R)-1-(4-fluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883115
(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)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883153
(1R,2R)-1-(4-chloro-3-fluorophenyl)-8-fluoro-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883154
(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883134
(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)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
CID 139883140
(1R,2R)-2-butyl-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883179
4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22044603
(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-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene (CID 139883083) is (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene is CCCC[C@@H]1CCc2c(ccc3ccc(F)cc23)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is JXUVBCUZKWOTGY-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H24ClF/c1-2-3-4-17-9-13-21-22(24(17)18-5-10-19(25)11-6-18)14-8-16-7-12-20(26)15-23(16)21/h5-8,10-12,14-15,17,24H,2-4,9,13H2,1H3/t17-,24-/m1/s1.
What are the key properties of (1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 366.91 g/mol, XLogP of 7.52, 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-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).