1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

C21H16F4 — CID 12010664

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H16F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h4-12H,2-3H2,1H3
InChIKeyYBPXWWAJMUUUAV-UHFFFAOYSA-N
MW344.35 g/mol
LogP6.53
Rot. Bonds4

About 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (PubChem CID 12010664) has the molecular formula C21H16F4 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
PubChem CID12010664
Molecular FormulaC21H16F4
Molecular Weight344.35 g/mol
Exact Mass344.12
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H16F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h4-12H,2-3H2,1H3
InChIKeyYBPXWWAJMUUUAV-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.35
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (CID 12010664) is 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is CCCc1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The InChIKey is YBPXWWAJMUUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h4-12H,2-3H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene has a molecular weight of 344.35 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is sourced from PubChem (CID 12010664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).