N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine

C15H20BrClFNO — CID 105399198

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C1(C)CCCO1
InChIInChI=1S/C15H20BrClFNO/c1-3-6-19-14(15(2)5-4-7-20-15)10-8-12(17)11(16)9-13(10)18/h8-9,14,19H,3-7H2,1-2H3
InChIKeyRJJPMNLKHDPWJJ-UHFFFAOYSA-N
MW364.69 g/mol
LogP4.85
Rot. Bonds5

About N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine

N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine (PubChem CID 105399198) has the molecular formula C15H20BrClFNO and a molecular weight of 364.69 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
PubChem CID105399198
Molecular FormulaC15H20BrClFNO
Molecular Weight364.69 g/mol
Exact Mass363.04
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C1(C)CCCO1
InChIInChI=1S/C15H20BrClFNO/c1-3-6-19-14(15(2)5-4-7-20-15)10-8-12(17)11(16)9-13(10)18/h8-9,14,19H,3-7H2,1-2H3
InChIKeyRJJPMNLKHDPWJJ-UHFFFAOYSA-N
XLogP4.85
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 ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 105395284
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168
N-[(5-fluoro-2-methoxyphenyl)-(2-methyloxan-2-yl)methyl]propan-1-amine
CID 82771870
N-[2-(4-chloro-3-fluorophenyl)-1-(2-methyloxan-2-yl)ethyl]propan-1-amine
CID 107885030
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 105399126
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 105399132
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 105399182
N-[1-benzothiophen-7-yl-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 81153718

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine (CID 105399198) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)c(Br)cc1F)C1(C)CCCO1.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine?
The InChIKey is RJJPMNLKHDPWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFNO/c1-3-6-19-14(15(2)5-4-7-20-15)10-8-12(17)11(16)9-13(10)18/h8-9,14,19H,3-7H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine has a molecular weight of 364.69 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105399198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).