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

C16H15BrClFIN — CID 106764355

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H15BrClFIN/c1-2-8-21-16(10-4-3-5-11(20)9-10)12-6-7-13(17)14(18)15(12)19/h3-7,9,16,21H,2,8H2,1H3
InChIKeyWJZBUHKNEWMGHC-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.94
Rot. Bonds5

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

N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine (PubChem CID 106764355) has the molecular formula C16H15BrClFIN and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
PubChem CID106764355
Molecular FormulaC16H15BrClFIN
Molecular Weight482.56 g/mol
Exact Mass480.91
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H15BrClFIN/c1-2-8-21-16(10-4-3-5-11(20)9-10)12-6-7-13(17)14(18)15(12)19/h3-7,9,16,21H,2,8H2,1H3
InChIKeyWJZBUHKNEWMGHC-UHFFFAOYSA-N
XLogP5.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(4-fluoro-2-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115852372
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 106764348
N-[(2,6-difluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115859755
N-[(2-chloro-3-fluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791844
N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 105027074
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106764829
N-[(3-iodophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794712
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 106762224
N-[(5-fluoro-2-methoxyphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 43497130
N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43495338

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine (CID 106764355) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine is CCCNC(c1cccc(I)c1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine?
The InChIKey is WJZBUHKNEWMGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFIN/c1-2-8-21-16(10-4-3-5-11(20)9-10)12-6-7-13(17)14(18)15(12)19/h3-7,9,16,21H,2,8H2,1H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine has a molecular weight of 482.56 g/mol, XLogP of 5.94, 5 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)-(3-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 106764355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).