N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine

C18H25BrFNO — CID 58458197

IUPACN-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
SMILESC=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C18H25BrFNO/c1-12(2)13(3)16(11-21-15-6-8-22-9-7-15)14-4-5-17(19)18(20)10-14/h4-5,10,12,15-16,21H,3,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyHQCTZNQPIVYWIU-INIZCTEOSA-N
MW370.31 g/mol
LogP4.65
Rot. Bonds6

About N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine

N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine (PubChem CID 58458197) has the molecular formula C18H25BrFNO and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
PubChem CID58458197
Molecular FormulaC18H25BrFNO
Molecular Weight370.31 g/mol
Exact Mass369.11
IUPAC NameN-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
SMILESC=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C18H25BrFNO/c1-12(2)13(3)16(11-21-15-6-8-22-9-7-15)14-4-5-17(19)18(20)10-14/h4-5,10,12,15-16,21H,3,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyHQCTZNQPIVYWIU-INIZCTEOSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The IUPAC name of N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine (CID 58458197) is N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine.
What is the SMILES notation for N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The canonical SMILES for N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine is C=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The InChIKey is HQCTZNQPIVYWIU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25BrFNO/c1-12(2)13(3)16(11-21-15-6-8-22-9-7-15)14-4-5-17(19)18(20)10-14/h4-5,10,12,15-16,21H,3,6-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine has a molecular weight of 370.31 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine is sourced from PubChem (CID 58458197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).