1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine

C13H18BrClFN — CID 105399130

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C(C)C
InChIInChI=1S/C13H18BrClFN/c1-4-5-17-13(8(2)3)9-6-11(15)10(14)7-12(9)16/h6-8,13,17H,4-5H2,1-3H3
InChIKeyNAIHMZYIJBZIEV-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.94
Rot. Bonds5

About 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine

1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine (PubChem CID 105399130) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
PubChem CID105399130
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C(C)C
InChIInChI=1S/C13H18BrClFN/c1-4-5-17-13(8(2)3)9-6-11(15)10(14)7-12(9)16/h6-8,13,17H,4-5H2,1-3H3
InChIKeyNAIHMZYIJBZIEV-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114906702
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
1-(3-bromo-4-chlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 115567963
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 105399198
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 105399182
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
CID 105398979
1-(3,5-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114978904

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine (CID 105399130) is 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine is CCCNC(c1cc(Cl)c(Br)cc1F)C(C)C.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The InChIKey is NAIHMZYIJBZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-4-5-17-13(8(2)3)9-6-11(15)10(14)7-12(9)16/h6-8,13,17H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 105399130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).