1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene

C16H9F9 — CID 169072324

IUPAC1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene
SMILESCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(F)(F)F
InChIInChI=1S/C16H9F9/c1-8-4-9(2-3-13(8)16(23,24)25)10-5-11(14(17,18)19)7-12(6-10)15(20,21)22/h2-7H,1H3
InChIKeyLCFCVMBCRYOQSK-UHFFFAOYSA-N
MW372.23 g/mol
LogP6.72
Rot. Bonds1

About 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene

1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 169072324) has the molecular formula C16H9F9 and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID169072324
Molecular FormulaC16H9F9
Molecular Weight372.23 g/mol
Exact Mass372.06
IUPAC Name1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene
SMILESCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(F)(F)F
InChIInChI=1S/C16H9F9/c1-8-4-9(2-3-13(8)16(23,24)25)10-5-11(14(17,18)19)7-12(6-10)15(20,21)22/h2-7H,1H3
InChIKeyLCFCVMBCRYOQSK-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.23
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene (CID 169072324) is 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene is Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is LCFCVMBCRYOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F9/c1-8-4-9(2-3-13(8)16(23,24)25)10-5-11(14(17,18)19)7-12(6-10)15(20,21)22/h2-7H,1H3.
What are the key properties of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene?
1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 372.23 g/mol, XLogP of 6.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 169072324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).