(E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine

C15H19BrFN — CID 126490956

IUPAC(E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine
SMILESC/C(Br)=C(\NCC1=CC=CC=CC1F)C1CCC1
InChIInChI=1S/C15H19BrFN/c1-11(16)15(12-7-5-8-12)18-10-13-6-3-2-4-9-14(13)17/h2-4,6,9,12,14,18H,5,7-8,10H2,1H3/b15-11+
InChIKeyNHYRYAQMBFJMJN-RVDMUPIBSA-N
MW312.23 g/mol
LogP4.39
Rot. Bonds4

About (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine

(E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine (PubChem CID 126490956) has the molecular formula C15H19BrFN and a molecular weight of 312.23 g/mol. Its IUPAC name is (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine
PubChem CID126490956
Molecular FormulaC15H19BrFN
Molecular Weight312.23 g/mol
Exact Mass311.07
IUPAC Name(E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine
SMILESC/C(Br)=C(\NCC1=CC=CC=CC1F)C1CCC1
InChIInChI=1S/C15H19BrFN/c1-11(16)15(12-7-5-8-12)18-10-13-6-3-2-4-9-14(13)17/h2-4,6,9,12,14,18H,5,7-8,10H2,1H3/b15-11+
InChIKeyNHYRYAQMBFJMJN-RVDMUPIBSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine?
The IUPAC name of (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine (CID 126490956) is (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine.
What is the SMILES notation for (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine?
The canonical SMILES for (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine is C/C(Br)=C(\NCC1=CC=CC=CC1F)C1CCC1.
What is the InChIKey of (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine?
The InChIKey is NHYRYAQMBFJMJN-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H19BrFN/c1-11(16)15(12-7-5-8-12)18-10-13-6-3-2-4-9-14(13)17/h2-4,6,9,12,14,18H,5,7-8,10H2,1H3/b15-11+.
What are the key properties of (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine?
(E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine has a molecular weight of 312.23 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-1-cyclobutyl-N-[(7-fluorocyclohepta-1,3,5-trien-1-yl)methyl]prop-1-en-1-amine is sourced from PubChem (CID 126490956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).