2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole

C42H64F3N5 — CID 159385250

IUPAC2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole
SMILESCC(C)c1c[nH]c(C2CC2)c1.CC(C)c1cc(C(F)(F)F)c[nH]1.Cc1c[nH]c(C(C)C)c1.Cc1cc(C(C)C)c[nH]1.Cc1cc(C(C)C)c[nH]1
InChIInChI=1S/C10H15N.C8H10F3N.3C8H13N/c1-7(2)9-5-10(11-6-9)8-3-4-8;1-5(2)7-3-6(4-12-7)8(9,10)11;2*1-6(2)8-4-7(3)9-5-8;1-6(2)8-4-7(3)5-9-8/h5-8,11H,3-4H2,1-2H3;3-5,12H,1-2H3;3*4-6,9H,1-3H3
InChIKeyLLKHUEVMUFHATC-UHFFFAOYSA-N
MW696.00 g/mol
LogP13.51
Rot. Bonds6

About 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole

2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole (PubChem CID 159385250) has the molecular formula C42H64F3N5 and a molecular weight of 696.00 g/mol. Its IUPAC name is 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole
PubChem CID159385250
Molecular FormulaC42H64F3N5
Molecular Weight696.00 g/mol
Exact Mass695.51
IUPAC Name2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole
SMILESCC(C)c1c[nH]c(C2CC2)c1.CC(C)c1cc(C(F)(F)F)c[nH]1.Cc1c[nH]c(C(C)C)c1.Cc1cc(C(C)C)c[nH]1.Cc1cc(C(C)C)c[nH]1
InChIInChI=1S/C10H15N.C8H10F3N.3C8H13N/c1-7(2)9-5-10(11-6-9)8-3-4-8;1-5(2)7-3-6(4-12-7)8(9,10)11;2*1-6(2)8-4-7(3)9-5-8;1-6(2)8-4-7(3)5-9-8/h5-8,11H,3-4H2,1-2H3;3-5,12H,1-2H3;3*4-6,9H,1-3H3
InChIKeyLLKHUEVMUFHATC-UHFFFAOYSA-N
XLogP13.51
TPSA78.95 Ų
H-Bond Donors5
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.00
LogP ≤ 513.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 100

Analyze 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole with MolForge

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Related Compounds

N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 73211825
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine
CID 150948104
N-[[2,3,4,5,6-pentakis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 129901045
2-[(2,3,4,5,6-pentafluorophenyl)-[5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 15947312
(2Z)-2-[(2,3,4,5,6-pentafluorophenyl)-[5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 137296835
Tetrapyrrylethylene
CID 11011667
2-[phenyl-[5-[phenyl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-5-[phenyl(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 11226377
1,4-Bis(2,2'-dipyrromethyl)benzene
CID 12985715
5,10,15,20-Tetrakis(1,2-dimethylpyrazol-2-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 53980392
2,3,4-tris(1H-pyrrol-2-yl)-1H-pyrrole
CID 54094843
Ethylpyridyl porphyrin
CID 68675656
Azolylporphyrin
CID 129753396

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole (CID 159385250) is 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole is CC(C)c1c[nH]c(C2CC2)c1.CC(C)c1cc(C(F)(F)F)c[nH]1.Cc1c[nH]c(C(C)C)c1.Cc1cc(C(C)C)c[nH]1.Cc1cc(C(C)C)c[nH]1.
What is the InChIKey of 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole?
The InChIKey is LLKHUEVMUFHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C8H10F3N.3C8H13N/c1-7(2)9-5-10(11-6-9)8-3-4-8;1-5(2)7-3-6(4-12-7)8(9,10)11;2*1-6(2)8-4-7(3)9-5-8;1-6(2)8-4-7(3)5-9-8/h5-8,11H,3-4H2,1-2H3;3-5,12H,1-2H3;3*4-6,9H,1-3H3.
What are the key properties of 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole?
2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole has a molecular weight of 696.00 g/mol, XLogP of 13.51, 6 rotatable bonds, 5 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-propan-2-yl-1H-pyrrole;bis(2-methyl-4-propan-2-yl-1H-pyrrole);4-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 159385250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).