4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine

C15H24F2N2O — CID 129313584

IUPAC4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine
SMILESCCC(F)CNC1C=CC=C(C(OC)C(N)CF)C=C1
InChIInChI=1S/C15H24F2N2O/c1-3-12(17)10-19-13-6-4-5-11(7-8-13)15(20-2)14(18)9-16/h4-8,12-15,19H,3,9-10,18H2,1-2H3
InChIKeyBEXQNAWOFXOQOR-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.06
Rot. Bonds8

About 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine

4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine (PubChem CID 129313584) has the molecular formula C15H24F2N2O and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine
PubChem CID129313584
Molecular FormulaC15H24F2N2O
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine
SMILESCCC(F)CNC1C=CC=C(C(OC)C(N)CF)C=C1
InChIInChI=1S/C15H24F2N2O/c1-3-12(17)10-19-13-6-4-5-11(7-8-13)15(20-2)14(18)9-16/h4-8,12-15,19H,3,9-10,18H2,1-2H3
InChIKeyBEXQNAWOFXOQOR-UHFFFAOYSA-N
XLogP2.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine (CID 129313584) is 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine is CCC(F)CNC1C=CC=C(C(OC)C(N)CF)C=C1.
What is the InChIKey of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine?
The InChIKey is BEXQNAWOFXOQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O/c1-3-12(17)10-19-13-6-4-5-11(7-8-13)15(20-2)14(18)9-16/h4-8,12-15,19H,3,9-10,18H2,1-2H3.
What are the key properties of 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine?
4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine has a molecular weight of 286.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 129313584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).