4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine

C14H24FN3 — CID 146517570

IUPAC4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine
SMILESCCN(CCC1CN(C)C1)C1CC=C(N)C=C1F
InChIInChI=1S/C14H24FN3/c1-3-18(7-6-11-9-17(2)10-11)14-5-4-12(16)8-13(14)15/h4,8,11,14H,3,5-7,9-10,16H2,1-2H3
InChIKeyGULPDAXSSLBOCK-UHFFFAOYSA-N
MW253.36 g/mol
LogP1.73
Rot. Bonds5

About 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine

4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 146517570) has the molecular formula C14H24FN3 and a molecular weight of 253.36 g/mol. Its IUPAC name is 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID146517570
Molecular FormulaC14H24FN3
Molecular Weight253.36 g/mol
Exact Mass253.20
IUPAC Name4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine
SMILESCCN(CCC1CN(C)C1)C1CC=C(N)C=C1F
InChIInChI=1S/C14H24FN3/c1-3-18(7-6-11-9-17(2)10-11)14-5-4-12(16)8-13(14)15/h4,8,11,14H,3,5-7,9-10,16H2,1-2H3
InChIKeyGULPDAXSSLBOCK-UHFFFAOYSA-N
XLogP1.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine (CID 146517570) is 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine is CCN(CCC1CN(C)C1)C1CC=C(N)C=C1F.
What is the InChIKey of 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is GULPDAXSSLBOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN3/c1-3-18(7-6-11-9-17(2)10-11)14-5-4-12(16)8-13(14)15/h4,8,11,14H,3,5-7,9-10,16H2,1-2H3.
What are the key properties of 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine?
4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 253.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-5-fluoro-4-N-[2-(1-methylazetidin-3-yl)ethyl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 146517570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).