1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium

C18H34Cl2F3NY — CID 159570613

IUPAC1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium
SMILESC.C.C.CC(C)NCCC(F)(F)F.CC(C)c1cc(Cl)cc(Cl)c1.[Y]
InChIInChI=1S/C9H10Cl2.C6H12F3N.3CH4.Y/c1-6(2)7-3-8(10)5-9(11)4-7;1-5(2)10-4-3-6(7,8)9;;;;/h3-6H,1-2H3;5,10H,3-4H2,1-2H3;3*1H4;
InChIKeyMHTNEHWYTMIXLK-UHFFFAOYSA-N
MW481.28 g/mol
LogP7.96
Rot. Bonds4

About 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium

1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium (PubChem CID 159570613) has the molecular formula C18H34Cl2F3NY and a molecular weight of 481.28 g/mol. Its IUPAC name is 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium.

Molecular Properties

Compound Name1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium
PubChem CID159570613
Molecular FormulaC18H34Cl2F3NY
Molecular Weight481.28 g/mol
Exact Mass480.11
IUPAC Name1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium
SMILESC.C.C.CC(C)NCCC(F)(F)F.CC(C)c1cc(Cl)cc(Cl)c1.[Y]
InChIInChI=1S/C9H10Cl2.C6H12F3N.3CH4.Y/c1-6(2)7-3-8(10)5-9(11)4-7;1-5(2)10-4-3-6(7,8)9;;;;/h3-6H,1-2H3;5,10H,3-4H2,1-2H3;3*1H4;
InChIKeyMHTNEHWYTMIXLK-UHFFFAOYSA-N
XLogP7.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.28
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium?
The IUPAC name of 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium (CID 159570613) is 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium.
What is the SMILES notation for 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium?
The canonical SMILES for 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium is C.C.C.CC(C)NCCC(F)(F)F.CC(C)c1cc(Cl)cc(Cl)c1.[Y].
What is the InChIKey of 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium?
The InChIKey is MHTNEHWYTMIXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2.C6H12F3N.3CH4.Y/c1-6(2)7-3-8(10)5-9(11)4-7;1-5(2)10-4-3-6(7,8)9;;;;/h3-6H,1-2H3;5,10H,3-4H2,1-2H3;3*1H4;.
What are the key properties of 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium?
1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium has a molecular weight of 481.28 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-propan-2-ylbenzene;methane;3,3,3-trifluoro-N-propan-2-ylpropan-1-amine;yttrium is sourced from PubChem (CID 159570613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).