4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane

C16H22F3N — CID 163787367

IUPAC4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane
SMILESCc1ccc(N2CCCCC(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N/c1-12-5-3-4-9-20(10-8-12)15-7-6-13(2)11-14(15)16(17,18)19/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyMTRVGOVQVGTSDJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP5.03
Rot. Bonds1

About 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane

4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane (PubChem CID 163787367) has the molecular formula C16H22F3N and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane.

Molecular Properties

Compound Name4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane
PubChem CID163787367
Molecular FormulaC16H22F3N
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane
SMILESCc1ccc(N2CCCCC(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N/c1-12-5-3-4-9-20(10-8-12)15-7-6-13(2)11-14(15)16(17,18)19/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyMTRVGOVQVGTSDJ-UHFFFAOYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane?
The IUPAC name of 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane (CID 163787367) is 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane.
What is the SMILES notation for 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane?
The canonical SMILES for 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane is Cc1ccc(N2CCCCC(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane?
The InChIKey is MTRVGOVQVGTSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N/c1-12-5-3-4-9-20(10-8-12)15-7-6-13(2)11-14(15)16(17,18)19/h6-7,11-12H,3-5,8-10H2,1-2H3.
What are the key properties of 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane?
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane has a molecular weight of 285.35 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane is sourced from PubChem (CID 163787367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).