1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine

C11H13F4N — CID 162558950

IUPAC1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine
SMILESFC1(F)CN(CC2C=CC=CC2)CC1(F)F
InChIInChI=1S/C11H13F4N/c12-10(13)7-16(8-11(10,14)15)6-9-4-2-1-3-5-9/h1-4,9H,5-8H2
InChIKeyNALDIEQPKVSCNK-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.70
Rot. Bonds2

About 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine

1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine (PubChem CID 162558950) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine.

Molecular Properties

Compound Name1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine
PubChem CID162558950
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine
SMILESFC1(F)CN(CC2C=CC=CC2)CC1(F)F
InChIInChI=1S/C11H13F4N/c12-10(13)7-16(8-11(10,14)15)6-9-4-2-1-3-5-9/h1-4,9H,5-8H2
InChIKeyNALDIEQPKVSCNK-UHFFFAOYSA-N
XLogP2.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine?
The IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine (CID 162558950) is 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine.
What is the SMILES notation for 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine?
The canonical SMILES for 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine is FC1(F)CN(CC2C=CC=CC2)CC1(F)F.
What is the InChIKey of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine?
The InChIKey is NALDIEQPKVSCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N/c12-10(13)7-16(8-11(10,14)15)6-9-4-2-1-3-5-9/h1-4,9H,5-8H2.
What are the key properties of 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine?
1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine has a molecular weight of 235.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,4-dien-1-ylmethyl)-3,3,4,4-tetrafluoropyrrolidine is sourced from PubChem (CID 162558950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).