(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene

C28H31F3O — CID 139883140

IUPAC(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCCC[C@@H]1CCc2c(ccc3c(F)cccc23)[C@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C28H31F3O/c1-2-3-4-5-6-8-19-13-16-23-22-9-7-10-26(29)24(22)17-18-25(23)27(19)20-11-14-21(15-12-20)32-28(30)31/h7,9-12,14-15,17-19,27-28H,2-6,8,13,16H2,1H3/t19-,27-/m1/s1
InChIKeyNAECQWIXTZQNLO-XHCCPWGMSA-N
MW440.55 g/mol
LogP8.64
Rot. Bonds9

About (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883140) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
PubChem CID139883140
Molecular FormulaC28H31F3O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene
SMILESCCCCCCC[C@@H]1CCc2c(ccc3c(F)cccc23)[C@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C28H31F3O/c1-2-3-4-5-6-8-19-13-16-23-22-9-7-10-26(29)24(22)17-18-25(23)27(19)20-11-14-21(15-12-20)32-28(30)31/h7,9-12,14-15,17-19,27-28H,2-6,8,13,16H2,1H3/t19-,27-/m1/s1
InChIKeyNAECQWIXTZQNLO-XHCCPWGMSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-butyl-1-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883134
(1R,2R)-1-(4-chloro-3-fluorophenyl)-8-fluoro-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883154
(1R,2R)-1-(4-fluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883115
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
(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-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883253
(1R,2R)-2-butyl-1-(4-chlorophenyl)-6-fluoro-1,2,3,4-tetrahydrophenanthrene
CID 139883083
(1R,2R)-2-butyl-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883153
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870011

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene (CID 139883140) is (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene is CCCCCCC[C@@H]1CCc2c(ccc3c(F)cccc23)[C@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is NAECQWIXTZQNLO-XHCCPWGMSA-N. The full InChI is InChI=1S/C28H31F3O/c1-2-3-4-5-6-8-19-13-16-23-22-9-7-10-26(29)24(22)17-18-25(23)27(19)20-11-14-21(15-12-20)32-28(30)31/h7,9-12,14-15,17-19,27-28H,2-6,8,13,16H2,1H3/t19-,27-/m1/s1.
What are the key properties of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene?
(1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 440.55 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-(difluoromethoxy)phenyl]-8-fluoro-2-heptyl-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).