N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine

C16H15BrCl2FN — CID 105395392

IUPACN-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Br)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H15BrCl2FN/c1-2-7-21-16(10-3-5-15(19)13(17)8-10)12-9-11(20)4-6-14(12)18/h3-6,8-9,16,21H,2,7H2,1H3
InChIKeyITKKMKHIDQDJSW-UHFFFAOYSA-N
MW391.11 g/mol
LogP5.98
Rot. Bonds5

About N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine

N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine (PubChem CID 105395392) has the molecular formula C16H15BrCl2FN and a molecular weight of 391.11 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
PubChem CID105395392
Molecular FormulaC16H15BrCl2FN
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Br)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H15BrCl2FN/c1-2-7-21-16(10-3-5-15(19)13(17)8-10)12-9-11(20)4-6-14(12)18/h3-6,8-9,16,21H,2,7H2,1H3
InChIKeyITKKMKHIDQDJSW-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.11
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105397062
N-[(3-bromo-4-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79722695
N-[(2-bromo-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497695
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398
N-[(2-chloro-5-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923966
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412
N-[(2-bromo-6-fluorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395585
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63414114
N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397007
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine (CID 105395392) is N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(Br)c1)c1cc(F)ccc1Cl.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
The InChIKey is ITKKMKHIDQDJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2FN/c1-2-7-21-16(10-3-5-15(19)13(17)8-10)12-9-11(20)4-6-14(12)18/h3-6,8-9,16,21H,2,7H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine?
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine has a molecular weight of 391.11 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105395392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).