1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene

C27H17F5 — CID 139846928

IUPAC1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C27H17F5/c1-2-3-16-4-7-18(8-5-16)20-11-10-19(22(28)14-20)9-6-17-12-21-15-24(30)26(31)27(32)25(21)23(29)13-17/h4-5,7-8,10-15H,2-3H2,1H3
InChIKeyNQSNTQXJDPXNIF-UHFFFAOYSA-N
MW436.42 g/mol
LogP7.55
Rot. Bonds3

About 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene

1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139846928) has the molecular formula C27H17F5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139846928
Molecular FormulaC27H17F5
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C27H17F5/c1-2-3-16-4-7-18(8-5-16)20-11-10-19(22(28)14-20)9-6-17-12-21-15-24(30)26(31)27(32)25(21)23(29)13-17/h4-5,7-8,10-15H,2-3H2,1H3
InChIKeyNQSNTQXJDPXNIF-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139847308
1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846766
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846620
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263

Frequently Asked Questions

What is the IUPAC name of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene (CID 139846928) is 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene is CCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is NQSNTQXJDPXNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5/c1-2-3-16-4-7-18(8-5-16)20-11-10-19(22(28)14-20)9-6-17-12-21-15-24(30)26(31)27(32)25(21)23(29)13-17/h4-5,7-8,10-15H,2-3H2,1H3.
What are the key properties of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 436.42 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139846928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).