6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene

C22H18F4O — CID 139961380

IUPAC6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene
SMILESCCCC1=Cc2cc(F)c(C#Cc3ccc(OC(F)(F)F)cc3)cc2CC1
InChIInChI=1S/C22H18F4O/c1-2-3-16-5-8-17-13-18(21(23)14-19(17)12-16)9-4-15-6-10-20(11-7-15)27-22(24,25)26/h6-7,10-14H,2-3,5,8H2,1H3
InChIKeyDUZGJNOWHRBLJJ-UHFFFAOYSA-N
MW374.38 g/mol
LogP6.25
Rot. Bonds3

About 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene

6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene (PubChem CID 139961380) has the molecular formula C22H18F4O and a molecular weight of 374.38 g/mol. Its IUPAC name is 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene
PubChem CID139961380
Molecular FormulaC22H18F4O
Molecular Weight374.38 g/mol
Exact Mass374.13
IUPAC Name6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene
SMILESCCCC1=Cc2cc(F)c(C#Cc3ccc(OC(F)(F)F)cc3)cc2CC1
InChIInChI=1S/C22H18F4O/c1-2-3-16-5-8-17-13-18(21(23)14-19(17)12-16)9-4-15-6-10-20(11-7-15)27-22(24,25)26/h6-7,10-14H,2-3,5,8H2,1H3
InChIKeyDUZGJNOWHRBLJJ-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 56.25
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

7-fluoro-2-propyl-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853557
6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139961192
2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852058
6-chloro-3-propyl-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961235
7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852083
4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991455
3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961406
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853749
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
6-fluoro-7-(4-pentylcyclohexyl)-3-propyl-1,2-dihydronaphthalene
CID 139961393

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene?
The IUPAC name of 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene (CID 139961380) is 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene?
The canonical SMILES for 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene is CCCC1=Cc2cc(F)c(C#Cc3ccc(OC(F)(F)F)cc3)cc2CC1.
What is the InChIKey of 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene?
The InChIKey is DUZGJNOWHRBLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O/c1-2-3-16-5-8-17-13-18(21(23)14-19(17)12-16)9-4-15-6-10-20(11-7-15)27-22(24,25)26/h6-7,10-14H,2-3,5,8H2,1H3.
What are the key properties of 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene?
6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene has a molecular weight of 374.38 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-propyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).