(1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine

C20H33F2N — CID 145299331

IUPAC(1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine
SMILESC=C(C)/N=C/C(C)C.C=C(C=C(C)C)C1C[C@@H]1CC(F)(F)CC
InChIInChI=1S/C13H20F2.C7H13N/c1-5-13(14,15)8-11-7-12(11)10(4)6-9(2)3;1-6(2)5-8-7(3)4/h6,11-12H,4-5,7-8H2,1-3H3;5-6H,3H2,1-2,4H3/b;8-5+/t11-,12?;/m1./s1
InChIKeyHIHOONRIDWNKET-UREGILKFSA-N
MW325.49 g/mol
LogP6.83
Rot. Bonds7

About (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine

(1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine (PubChem CID 145299331) has the molecular formula C20H33F2N and a molecular weight of 325.49 g/mol. Its IUPAC name is (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine.

Molecular Properties

Compound Name(1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine
PubChem CID145299331
Molecular FormulaC20H33F2N
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name(1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine
SMILESC=C(C)/N=C/C(C)C.C=C(C=C(C)C)C1C[C@@H]1CC(F)(F)CC
InChIInChI=1S/C13H20F2.C7H13N/c1-5-13(14,15)8-11-7-12(11)10(4)6-9(2)3;1-6(2)5-8-7(3)4/h6,11-12H,4-5,7-8H2,1-3H3;5-6H,3H2,1-2,4H3/b;8-5+/t11-,12?;/m1./s1
InChIKeyHIHOONRIDWNKET-UREGILKFSA-N
XLogP6.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine?
The IUPAC name of (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine (CID 145299331) is (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine.
What is the SMILES notation for (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine?
The canonical SMILES for (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine is C=C(C)/N=C/C(C)C.C=C(C=C(C)C)C1C[C@@H]1CC(F)(F)CC.
What is the InChIKey of (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine?
The InChIKey is HIHOONRIDWNKET-UREGILKFSA-N. The full InChI is InChI=1S/C13H20F2.C7H13N/c1-5-13(14,15)8-11-7-12(11)10(4)6-9(2)3;1-6(2)5-8-7(3)4/h6,11-12H,4-5,7-8H2,1-3H3;5-6H,3H2,1-2,4H3/b;8-5+/t11-,12?;/m1./s1.
What are the key properties of (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine?
(1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine has a molecular weight of 325.49 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-difluorobutyl)-2-(4-methylpenta-1,3-dien-2-yl)cyclopropane;2-methyl-N-prop-1-en-2-ylpropan-1-imine is sourced from PubChem (CID 145299331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).