2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan

C22H12Cl2F6O — CID 71509083

IUPAC2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc(C(F)F)c4ccccc34)=CO2)cc1Cl
InChIInChI=1S/C22H12Cl2F6O/c23-17-7-12(8-18(24)19(17)25)21(22(28,29)30)9-11(10-31-21)13-5-6-16(20(26)27)15-4-2-1-3-14(13)15/h1-8,10,20H,9H2
InChIKeyZMQAGOPLSZRCNX-UHFFFAOYSA-N
MW477.23 g/mol
LogP8.44
Rot. Bonds3

About 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan

2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan (PubChem CID 71509083) has the molecular formula C22H12Cl2F6O and a molecular weight of 477.23 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan.

Molecular Properties

Compound Name2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan
PubChem CID71509083
Molecular FormulaC22H12Cl2F6O
Molecular Weight477.23 g/mol
Exact Mass476.02
IUPAC Name2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc(C(F)F)c4ccccc34)=CO2)cc1Cl
InChIInChI=1S/C22H12Cl2F6O/c23-17-7-12(8-18(24)19(17)25)21(22(28,29)30)9-11(10-31-21)13-5-6-16(20(26)27)15-4-2-1-3-14(13)15/h1-8,10,20H,9H2
InChIKeyZMQAGOPLSZRCNX-UHFFFAOYSA-N
XLogP8.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.23
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan?
The IUPAC name of 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan (CID 71509083) is 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan.
What is the SMILES notation for 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan?
The canonical SMILES for 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan is Fc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc(C(F)F)c4ccccc34)=CO2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan?
The InChIKey is ZMQAGOPLSZRCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F6O/c23-17-7-12(8-18(24)19(17)25)21(22(28,29)30)9-11(10-31-21)13-5-6-16(20(26)27)15-4-2-1-3-14(13)15/h1-8,10,20H,9H2.
What are the key properties of 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan?
2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan has a molecular weight of 477.23 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-fluorophenyl)-4-[4-(difluoromethyl)naphthalen-1-yl]-2-(trifluoromethyl)-3H-furan is sourced from PubChem (CID 71509083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).