N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine

C15H12ClF3IN — CID 103302706

IUPACN-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H12ClF3IN/c1-2-21-15(8-3-4-14(20)10(16)5-8)9-6-12(18)13(19)7-11(9)17/h3-7,15,21H,2H2,1H3
InChIKeyGOEZGOZSRUUMPN-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.06
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine

N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 103302706) has the molecular formula C15H12ClF3IN and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID103302706
Molecular FormulaC15H12ClF3IN
Molecular Weight425.62 g/mol
Exact Mass424.97
IUPAC NameN-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H12ClF3IN/c1-2-21-15(8-3-4-14(20)10(16)5-8)9-6-12(18)13(19)7-11(9)17/h3-7,15,21H,2H2,1H3
InChIKeyGOEZGOZSRUUMPN-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220538
N-[(4-bromophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302716
N-[(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561868
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
CID 81291036
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
CID 103220094
N-[(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302641
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(4-chlorophenyl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302959
N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine (CID 103302706) is N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1cc(F)c(F)cc1F.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is GOEZGOZSRUUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3IN/c1-2-21-15(8-3-4-14(20)10(16)5-8)9-6-12(18)13(19)7-11(9)17/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 425.62 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 103302706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).