1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene

C22H12ClF9 — CID 14292463

IUPAC1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(Cl)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H12ClF9/c23-19(13-1-7-16(8-2-13)20(24,25)26,14-3-9-17(10-4-14)21(27,28)29)15-5-11-18(12-6-15)22(30,31)32/h1-12H
InChIKeyMVEKNAGCBGKZHK-UHFFFAOYSA-N
MW482.77 g/mol
LogP8.27
Rot. Bonds3

About 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene

1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene (PubChem CID 14292463) has the molecular formula C22H12ClF9 and a molecular weight of 482.77 g/mol. Its IUPAC name is 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
PubChem CID14292463
Molecular FormulaC22H12ClF9
Molecular Weight482.77 g/mol
Exact Mass482.05
IUPAC Name1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(Cl)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H12ClF9/c23-19(13-1-7-16(8-2-13)20(24,25)26,14-3-9-17(10-4-14)21(27,28)29)15-5-11-18(12-6-15)22(30,31)32/h1-12H
InChIKeyMVEKNAGCBGKZHK-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene (CID 14292463) is 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C(Cl)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
The InChIKey is MVEKNAGCBGKZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF9/c23-19(13-1-7-16(8-2-13)20(24,25)26,14-3-9-17(10-4-14)21(27,28)29)15-5-11-18(12-6-15)22(30,31)32/h1-12H.
What are the key properties of 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene has a molecular weight of 482.77 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 14292463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).