N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride

C9H11BrCl2FN — CID 167530134

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1ccc(Br)c(Cl)c1F.Cl
InChIInChI=1S/C9H10BrClFN.ClH/c1-2-13-5-6-3-4-7(10)8(11)9(6)12;/h3-4,13H,2,5H2,1H3;1H
InChIKeyCTOSQWDQCFSODT-UHFFFAOYSA-N
MW303.00 g/mol
LogP3.77
Rot. Bonds3

About N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride

N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride (PubChem CID 167530134) has the molecular formula C9H11BrCl2FN and a molecular weight of 303.00 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride
PubChem CID167530134
Molecular FormulaC9H11BrCl2FN
Molecular Weight303.00 g/mol
Exact Mass300.94
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1ccc(Br)c(Cl)c1F.Cl
InChIInChI=1S/C9H10BrClFN.ClH/c1-2-13-5-6-3-4-7(10)8(11)9(6)12;/h3-4,13H,2,5H2,1H3;1H
InChIKeyCTOSQWDQCFSODT-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)methyl]cyclopropanamine;hydrochloride
CID 167530137
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
2-(4-bromo-3-chloro-2-fluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106763363
3-(4-bromo-3-chloro-2-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 106763461
N-[[2-(4-bromo-3-fluorophenoxy)-4-chlorophenyl]methyl]ethanamine
CID 114857494
3-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106763459
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine
CID 106763451
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
CID 106763465
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(ethylamino)cyclohexan-1-ol
CID 106763738
(4-bromo-2-chloro-3-fluorophenyl)methanol
CID 117351692
2-(4-bromo-3-chloro-2-fluorophenyl)-1-(propylamino)propan-2-ol
CID 106763756

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride (CID 167530134) is N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride is CCNCc1ccc(Br)c(Cl)c1F.Cl.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is CTOSQWDQCFSODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN.ClH/c1-2-13-5-6-3-4-7(10)8(11)9(6)12;/h3-4,13H,2,5H2,1H3;1H.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride?
N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 303.00 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 167530134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).