1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene

C21H20Cl2F6 — CID 126732761

IUPAC1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene
SMILESCCCc1cc(C(F)(F)F)c(CC(C)Cc2ccc(Cl)cc2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H20Cl2F6/c1-3-4-14-9-17(20(24,25)26)15(10-19(14)23)8-12(2)7-13-5-6-16(22)11-18(13)21(27,28)29/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyFUSNEQSRVQXUEX-UHFFFAOYSA-N
MW457.29 g/mol
LogP8.40
Rot. Bonds6

About 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene

1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene (PubChem CID 126732761) has the molecular formula C21H20Cl2F6 and a molecular weight of 457.29 g/mol. Its IUPAC name is 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene
PubChem CID126732761
Molecular FormulaC21H20Cl2F6
Molecular Weight457.29 g/mol
Exact Mass456.08
IUPAC Name1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene
SMILESCCCc1cc(C(F)(F)F)c(CC(C)Cc2ccc(Cl)cc2C(F)(F)F)cc1Cl
InChIInChI=1S/C21H20Cl2F6/c1-3-4-14-9-17(20(24,25)26)15(10-19(14)23)8-12(2)7-13-5-6-16(22)11-18(13)21(27,28)29/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyFUSNEQSRVQXUEX-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene (CID 126732761) is 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene is CCCc1cc(C(F)(F)F)c(CC(C)Cc2ccc(Cl)cc2C(F)(F)F)cc1Cl.
What is the InChIKey of 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene?
The InChIKey is FUSNEQSRVQXUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F6/c1-3-4-14-9-17(20(24,25)26)15(10-19(14)23)8-12(2)7-13-5-6-16(22)11-18(13)21(27,28)29/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene?
1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene has a molecular weight of 457.29 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 126732761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).