N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine

C16H15BrF3N — CID 103302512

IUPACN-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1F)c1cccc(Br)c1C
InChIInChI=1S/C16H15BrF3N/c1-3-21-16(10-5-4-6-12(17)9(10)2)11-7-14(19)15(20)8-13(11)18/h4-8,16,21H,3H2,1-2H3
InChIKeyMKSMMGIJKSPQEM-UHFFFAOYSA-N
MW358.20 g/mol
LogP4.87
Rot. Bonds4

About N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine

N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 103302512) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID103302512
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC NameN-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1F)c1cccc(Br)c1C
InChIInChI=1S/C16H15BrF3N/c1-3-21-16(10-5-4-6-12(17)9(10)2)11-7-14(19)15(20)8-13(11)18/h4-8,16,21H,3H2,1-2H3
InChIKeyMKSMMGIJKSPQEM-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79726080
N-[(5-bromo-2-fluorophenyl)-(3-bromo-2-methylphenyl)methyl]ethanamine
CID 105011782
N-[(4-bromo-2-fluorophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302801
N-[(3-bromophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302655
N-[(4-bromophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302716
N-[(2,4-difluorophenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 43491064
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 105399020
N-[(2-bromo-4-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79726735
N-[(2-bromophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491377
N-[(3-bromo-2-fluorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 106647623
N-[(3-bromo-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 106645960
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine (CID 103302512) is N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1F)c1cccc(Br)c1C.
What is the InChIKey of N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is MKSMMGIJKSPQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c1-3-21-16(10-5-4-6-12(17)9(10)2)11-7-14(19)15(20)8-13(11)18/h4-8,16,21H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine?
N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 358.20 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-methylphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 103302512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).