2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene

C27H21F5O — CID 139883297

IUPAC2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
SMILESCCCCc1ccc2c(c1)CCc1cc(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C27H21F5O/c1-2-3-4-17-7-11-22-20(13-17)9-10-21-14-18(8-12-23(21)22)5-6-19-15-24(28)26(25(29)16-19)33-27(30,31)32/h7-8,11-16H,2-4,9-10H2,1H3
InChIKeyMHAYPKDCTIIWNA-UHFFFAOYSA-N
MW456.45 g/mol
LogP7.37
Rot. Bonds4

About 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene

2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene (PubChem CID 139883297) has the molecular formula C27H21F5O and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
PubChem CID139883297
Molecular FormulaC27H21F5O
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
SMILESCCCCc1ccc2c(c1)CCc1cc(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C27H21F5O/c1-2-3-4-17-7-11-22-20(13-17)9-10-21-14-18(8-12-23(21)22)5-6-19-15-24(28)26(25(29)16-19)33-27(30,31)32/h7-8,11-16H,2-4,9-10H2,1H3
InChIKeyMHAYPKDCTIIWNA-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123849859
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
CID 22045166
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene?
The IUPAC name of 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene (CID 139883297) is 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene?
The canonical SMILES for 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene is CCCCc1ccc2c(c1)CCc1cc(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc1-2.
What is the InChIKey of 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene?
The InChIKey is MHAYPKDCTIIWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5O/c1-2-3-4-17-7-11-22-20(13-17)9-10-21-14-18(8-12-23(21)22)5-6-19-15-24(28)26(25(29)16-19)33-27(30,31)32/h7-8,11-16H,2-4,9-10H2,1H3.
What are the key properties of 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene?
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene has a molecular weight of 456.45 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).