1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene

C32H27F5 — CID 139850550

IUPAC1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C32H27F5/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-29(30(33)21-25)32(35,36)37/h6-9,13-14,16-21H,2-5,12,15H2,1H3
InChIKeySAIZIMDCVVUDBU-UHFFFAOYSA-N
MW506.56 g/mol
LogP9.05
Rot. Bonds7

About 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 139850550) has the molecular formula C32H27F5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
PubChem CID139850550
Molecular FormulaC32H27F5
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C32H27F5/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-29(30(33)21-25)32(35,36)37/h6-9,13-14,16-21H,2-5,12,15H2,1H3
InChIKeySAIZIMDCVVUDBU-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 59.05
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

6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850643
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139850766
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine
CID 139874758

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 139850550) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The InChIKey is SAIZIMDCVVUDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F5/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-29(30(33)21-25)32(35,36)37/h6-9,13-14,16-21H,2-5,12,15H2,1H3.
What are the key properties of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 506.56 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).