N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine

C17H18BrF2N — CID 107539210

IUPACN-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(CC)cc1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C17H18BrF2N/c1-3-11-5-7-12(8-6-11)17(21-4-2)13-9-10-14(19)16(20)15(13)18/h5-10,17,21H,3-4H2,1-2H3
InChIKeyRWSQOEDPXMSXDH-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.99
Rot. Bonds5

About N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine

N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine (PubChem CID 107539210) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
PubChem CID107539210
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(CC)cc1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C17H18BrF2N/c1-3-11-5-7-12(8-6-11)17(21-4-2)13-9-10-14(19)16(20)15(13)18/h5-10,17,21H,3-4H2,1-2H3
InChIKeyRWSQOEDPXMSXDH-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.99
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-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107539382
N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
CID 107539344
N-[(2-bromo-3,4-difluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 107539255
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 107539207
N-[bis(4-ethylphenyl)methyl]ethanamine
CID 43491437
N-[(2-bromo-3,4-difluorophenyl)-(furan-2-yl)methyl]ethanamine
CID 107539325
N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 107539197
N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107993159
N-[(4-bromo-3,5-dimethylphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 114330651
N-[(3,5-dibromophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 107974191

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine (CID 107539210) is N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine is CCNC(c1ccc(CC)cc1)c1ccc(F)c(F)c1Br.
What is the InChIKey of N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine?
The InChIKey is RWSQOEDPXMSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-3-11-5-7-12(8-6-11)17(21-4-2)13-9-10-14(19)16(20)15(13)18/h5-10,17,21H,3-4H2,1-2H3.
What are the key properties of N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine?
N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine has a molecular weight of 354.24 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine is sourced from PubChem (CID 107539210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).