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

C15H12BrF4N — CID 115855214

IUPACN-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1Br)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H12BrF4N/c1-2-21-15(10-7-8(17)3-5-11(10)16)9-4-6-12(18)14(20)13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyCKJJHJWPSWZNDA-UHFFFAOYSA-N
MW362.16 g/mol
LogP4.70
Rot. Bonds4

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

N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 115855214) has the molecular formula C15H12BrF4N and a molecular weight of 362.16 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID115855214
Molecular FormulaC15H12BrF4N
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1Br)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H12BrF4N/c1-2-21-15(10-7-8(17)3-5-11(10)16)9-4-6-12(18)14(20)13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyCKJJHJWPSWZNDA-UHFFFAOYSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022583
1-(2-bromo-5-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115855144
N-[(2-bromo-3,4-difluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 107539255
N-[(2-chloro-4-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62944886
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851922
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855252
N-[(2,5-dibromophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 63509311
N-[(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490176
N-[(2-bromo-4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107992961
N-[(4-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 102827561

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 115855214) is N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(F)ccc1Br)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is CKJJHJWPSWZNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4N/c1-2-21-15(10-7-8(17)3-5-11(10)16)9-4-6-12(18)14(20)13(9)19/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 362.16 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115855214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).