N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine

C18H31F2I2N-2 — CID 163954776

IUPACN-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1=CC([I-]CC)C(C[I-]C(C)(F)F)C=C1
InChIInChI=1S/C18H31F2I2N/c1-5-10-23(11-6-2)14-15-8-9-16(13-22-18(4,19)20)17(12-15)21-7-3/h8-9,12,16-17H,5-7,10-11,13-14H2,1-4H3/q-2
InChIKeyMYTUAQUEMLAAAN-UHFFFAOYSA-N
MW553.26 g/mol
LogP-1.60
Rot. Bonds11

About N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine

N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine (PubChem CID 163954776) has the molecular formula C18H31F2I2N-2 and a molecular weight of 553.26 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine
PubChem CID163954776
Molecular FormulaC18H31F2I2N-2
Molecular Weight553.26 g/mol
Exact Mass553.05
IUPAC NameN-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1=CC([I-]CC)C(C[I-]C(C)(F)F)C=C1
InChIInChI=1S/C18H31F2I2N/c1-5-10-23(11-6-2)14-15-8-9-16(13-22-18(4,19)20)17(12-15)21-7-3/h8-9,12,16-17H,5-7,10-11,13-14H2,1-4H3/q-2
InChIKeyMYTUAQUEMLAAAN-UHFFFAOYSA-N
XLogP-1.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.26
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine (CID 163954776) is N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine is CCCN(CCC)CC1=CC([I-]CC)C(C[I-]C(C)(F)F)C=C1.
What is the InChIKey of N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine?
The InChIKey is MYTUAQUEMLAAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2I2N/c1-5-10-23(11-6-2)14-15-8-9-16(13-22-18(4,19)20)17(12-15)21-7-3/h8-9,12,16-17H,5-7,10-11,13-14H2,1-4H3/q-2.
What are the key properties of N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine?
N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine has a molecular weight of 553.26 g/mol, XLogP of -1.60, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyliodanuidylmethyl)-3-ethyliodanuidylcyclohexa-1,5-dien-1-yl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 163954776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).