2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene

C25H19F5O — CID 139884143

IUPAC2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
SMILESCCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1F
InChIInChI=1S/C25H19F5O/c1-2-3-4-16-7-11-20-19-12-8-17(13-21(19)23(26)14-22(20)24(16)27)15-5-9-18(10-6-15)31-25(28,29)30/h5-14H,2-4H2,1H3
InChIKeyACLDHENSQVEECE-UHFFFAOYSA-N
MW430.42 g/mol
LogP8.18
Rot. Bonds5

About 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene

2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene (PubChem CID 139884143) has the molecular formula C25H19F5O and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene.

Molecular Properties

Compound Name2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
PubChem CID139884143
Molecular FormulaC25H19F5O
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
SMILESCCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1F
InChIInChI=1S/C25H19F5O/c1-2-3-4-16-7-11-20-19-12-8-17(13-21(19)23(26)14-22(20)24(16)27)15-5-9-18(10-6-15)31-25(28,29)30/h5-14H,2-4H2,1H3
InChIKeyACLDHENSQVEECE-UHFFFAOYSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 22045652
2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
CID 139883815
2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
CID 139884213
7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
CID 139884419
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
CID 139884018
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
CID 139884181
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
CID 22044692
7-(3,4-difluorophenyl)-2-ethyl-1,9-difluorophenanthrene
CID 139883287
2-fluoro-5-[4-(trifluoromethoxy)phenyl]phenol
CID 53219695
6-(4-ethyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873619

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
The IUPAC name of 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene (CID 139884143) is 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene.
What is the SMILES notation for 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
The canonical SMILES for 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene is CCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1F.
What is the InChIKey of 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
The InChIKey is ACLDHENSQVEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5O/c1-2-3-4-16-7-11-20-19-12-8-17(13-21(19)23(26)14-22(20)24(16)27)15-5-9-18(10-6-15)31-25(28,29)30/h5-14H,2-4H2,1H3.
What are the key properties of 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene has a molecular weight of 430.42 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene is sourced from PubChem (CID 139884143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).