N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine

C15H20BrClFNO — CID 106764501

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(Cl)c1F)C1CCOC1C
InChIInChI=1S/C15H20BrClFNO/c1-3-7-19-15(10-6-8-20-9(10)2)11-4-5-12(16)13(17)14(11)18/h4-5,9-10,15,19H,3,6-8H2,1-2H3
InChIKeyRWLKNTMHMOXTDR-UHFFFAOYSA-N
MW364.69 g/mol
LogP4.71
Rot. Bonds5

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine (PubChem CID 106764501) has the molecular formula C15H20BrClFNO and a molecular weight of 364.69 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
PubChem CID106764501
Molecular FormulaC15H20BrClFNO
Molecular Weight364.69 g/mol
Exact Mass363.04
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(Cl)c1F)C1CCOC1C
InChIInChI=1S/C15H20BrClFNO/c1-3-7-19-15(10-6-8-20-9(10)2)11-4-5-12(16)13(17)14(11)18/h4-5,9-10,15,19H,3,6-8H2,1-2H3
InChIKeyRWLKNTMHMOXTDR-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.69
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dichlorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115851413
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 106764367
N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 79758101
N-[(2-fluoro-5-methylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115852879
[(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxolan-2-yl)methyl]hydrazine
CID 106765562
N-[(5-fluoro-3-pyridinyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115805290
N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 106762534
N-[(2-methyloxolan-3-yl)-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 79755119
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(2-methyloxolan-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 79759544
N-[(2,4-difluorophenyl)-(2-methyloxolan-3-yl)methyl]ethanamine
CID 79758597
N-[(2,3-difluoro-4-methylphenyl)-(3-methyloxolan-2-yl)methyl]propan-1-amine
CID 107516032

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine (CID 106764501) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)c(Cl)c1F)C1CCOC1C.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
The InChIKey is RWLKNTMHMOXTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFNO/c1-3-7-19-15(10-6-8-20-9(10)2)11-4-5-12(16)13(17)14(11)18/h4-5,9-10,15,19H,3,6-8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine has a molecular weight of 364.69 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106764501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).