1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine

C11H13F6N — CID 87882835

IUPAC1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine
SMILESCCCN(C1(F)C=CC=CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F6N/c1-2-8-18(11(16,17)10(13,14)15)9(12)6-4-3-5-7-9/h3-6H,2,7-8H2,1H3
InChIKeyMZNBIGAAGMMWRD-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.04
Rot. Bonds4

About 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine

1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine (PubChem CID 87882835) has the molecular formula C11H13F6N and a molecular weight of 273.22 g/mol. Its IUPAC name is 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine
PubChem CID87882835
Molecular FormulaC11H13F6N
Molecular Weight273.22 g/mol
Exact Mass273.10
IUPAC Name1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine
SMILESCCCN(C1(F)C=CC=CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F6N/c1-2-8-18(11(16,17)10(13,14)15)9(12)6-4-3-5-7-9/h3-6H,2,7-8H2,1H3
InChIKeyMZNBIGAAGMMWRD-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine (CID 87882835) is 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine is CCCN(C1(F)C=CC=CC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine?
The InChIKey is MZNBIGAAGMMWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N/c1-2-8-18(11(16,17)10(13,14)15)9(12)6-4-3-5-7-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine?
1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine has a molecular weight of 273.22 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(1,1,2,2,2-pentafluoroethyl)-N-propylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 87882835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).