N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine

C17H22BrClFN — CID 105399168

IUPACN-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C1C2CCCCC21
InChIInChI=1S/C17H22BrClFN/c1-2-7-21-17(16-10-5-3-4-6-11(10)16)12-8-14(19)13(18)9-15(12)20/h8-11,16-17,21H,2-7H2,1H3
InChIKeyYYLLUVOICINZFZ-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.72
Rot. Bonds5

About N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine

N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 105399168) has the molecular formula C17H22BrClFN and a molecular weight of 374.73 g/mol. Its IUPAC name is N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
PubChem CID105399168
Molecular FormulaC17H22BrClFN
Molecular Weight374.73 g/mol
Exact Mass373.06
IUPAC NameN-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)cc1F)C1C2CCCCC21
InChIInChI=1S/C17H22BrClFN/c1-2-7-21-17(16-10-5-3-4-6-11(10)16)12-8-14(19)13(18)9-15(12)20/h8-11,16-17,21H,2-7H2,1H3
InChIKeyYYLLUVOICINZFZ-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
N-[7-bicyclo[4.1.0]heptanyl-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851206
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)-2-methyl-N-propylpentan-1-amine
CID 105399147
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001432
N-[6-bicyclo[3.1.0]hexanyl-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107515369
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)-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 105399198
N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107177844

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine (CID 105399168) is N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Cl)c(Br)cc1F)C1C2CCCCC21.
What is the InChIKey of N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is YYLLUVOICINZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClFN/c1-2-7-21-17(16-10-5-3-4-6-11(10)16)12-8-14(19)13(18)9-15(12)20/h8-11,16-17,21H,2-7H2,1H3.
What are the key properties of N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine?
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 374.73 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105399168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).