1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene

C45H64F3N — CID 144513975

IUPAC1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene
SMILESC=C(C)CCCCCCCCC(=C)c1ccc(C(C)CCC)c(C2=CCC(C3CC3)=N2)c1.C=CC.CCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C31H45N.C11H13F3.C3H6/c1-6-13-25(5)28-19-18-27(22-29(28)31-21-20-30(32-31)26-16-17-26)24(4)15-12-10-8-7-9-11-14-23(2)3;1-2-3-6-9-7-4-5-8-10(9)11(12,13)14;1-3-2/h18-19,21-22,25-26H,2,4,6-17,20H2,1,3,5H3;4-5,7-8H,2-3,6H2,1H3;3H,1H2,2H3
InChIKeyQIIKHQLHEINQTP-UHFFFAOYSA-N
MW676.01 g/mol
LogP15.14
Rot. Bonds18

About 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene

1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene (PubChem CID 144513975) has the molecular formula C45H64F3N and a molecular weight of 676.01 g/mol. Its IUPAC name is 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene.

Molecular Properties

Compound Name1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene
PubChem CID144513975
Molecular FormulaC45H64F3N
Molecular Weight676.01 g/mol
Exact Mass675.50
IUPAC Name1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene
SMILESC=C(C)CCCCCCCCC(=C)c1ccc(C(C)CCC)c(C2=CCC(C3CC3)=N2)c1.C=CC.CCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C31H45N.C11H13F3.C3H6/c1-6-13-25(5)28-19-18-27(22-29(28)31-21-20-30(32-31)26-16-17-26)24(4)15-12-10-8-7-9-11-14-23(2)3;1-2-3-6-9-7-4-5-8-10(9)11(12,13)14;1-3-2/h18-19,21-22,25-26H,2,4,6-17,20H2,1,3,5H3;4-5,7-8H,2-3,6H2,1H3;3H,1H2,2H3
InChIKeyQIIKHQLHEINQTP-UHFFFAOYSA-N
XLogP15.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.01
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene?
The IUPAC name of 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene (CID 144513975) is 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene.
What is the SMILES notation for 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene?
The canonical SMILES for 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene is C=C(C)CCCCCCCCC(=C)c1ccc(C(C)CCC)c(C2=CCC(C3CC3)=N2)c1.C=CC.CCCCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene?
The InChIKey is QIIKHQLHEINQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N.C11H13F3.C3H6/c1-6-13-25(5)28-19-18-27(22-29(28)31-21-20-30(32-31)26-16-17-26)24(4)15-12-10-8-7-9-11-14-23(2)3;1-2-3-6-9-7-4-5-8-10(9)11(12,13)14;1-3-2/h18-19,21-22,25-26H,2,4,6-17,20H2,1,3,5H3;4-5,7-8H,2-3,6H2,1H3;3H,1H2,2H3.
What are the key properties of 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene?
1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene has a molecular weight of 676.01 g/mol, XLogP of 15.14, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(trifluoromethyl)benzene;2-cyclopropyl-5-[5-(11-methyldodeca-1,11-dien-2-yl)-2-pentan-2-ylphenyl]-3H-pyrrole;prop-1-ene is sourced from PubChem (CID 144513975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).