N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine

C15H18BrClFNO — CID 106762534

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C1CC2CCC1O2
InChIInChI=1S/C15H18BrClFNO/c1-2-19-15(10-7-8-3-6-12(10)20-8)9-4-5-11(16)13(17)14(9)18/h4-5,8,10,12,15,19H,2-3,6-7H2,1H3
InChIKeyBVSNSFHIZICKMQ-UHFFFAOYSA-N
MW362.67 g/mol
LogP4.46
Rot. Bonds4

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine (PubChem CID 106762534) has the molecular formula C15H18BrClFNO and a molecular weight of 362.67 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
PubChem CID106762534
Molecular FormulaC15H18BrClFNO
Molecular Weight362.67 g/mol
Exact Mass361.02
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C1CC2CCC1O2
InChIInChI=1S/C15H18BrClFNO/c1-2-19-15(10-7-8-3-6-12(10)20-8)9-4-5-11(16)13(17)14(9)18/h4-5,8,10,12,15,19H,2-3,6-7H2,1H3
InChIKeyBVSNSFHIZICKMQ-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 54.46
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-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 106762415
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 106764501
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 106762792
[(2,3-difluoro-4-methylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]hydrazine
CID 107516382
2-(2-chloro-3-fluorophenyl)-N-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanamine
CID 115983778
N-[(2-fluoro-4,6-dimethylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 106881551
N-[7-oxabicyclo[2.2.1]heptan-2-yl(quinolin-8-yl)methyl]ethanamine
CID 81228399
N-[(5-fluoro-1-benzofuran-2-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 114728732
1-(4-bromo-3-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 106764781
N-[3,4-dihydro-2H-chromen-8-yl(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 114745396
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
CID 106762753
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanamine
CID 107884732

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine (CID 106762534) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1F)C1CC2CCC1O2.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine?
The InChIKey is BVSNSFHIZICKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFNO/c1-2-19-15(10-7-8-3-6-12(10)20-8)9-4-5-11(16)13(17)14(9)18/h4-5,8,10,12,15,19H,2-3,6-7H2,1H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine has a molecular weight of 362.67 g/mol, XLogP of 4.46, 4 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)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine is sourced from PubChem (CID 106762534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).