3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine

C17H18BrF2N — CID 106943528

IUPAC3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine
SMILESCCNC(CCc1c(F)ccc(Br)c1F)c1ccccc1
InChIInChI=1S/C17H18BrF2N/c1-2-21-16(12-6-4-3-5-7-12)11-8-13-15(19)10-9-14(18)17(13)20/h3-7,9-10,16,21H,2,8,11H2,1H3
InChIKeyRIJTZZYHGSOABY-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.01
Rot. Bonds6

About 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine

3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine (PubChem CID 106943528) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine
PubChem CID106943528
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine
SMILESCCNC(CCc1c(F)ccc(Br)c1F)c1ccccc1
InChIInChI=1S/C17H18BrF2N/c1-2-21-16(12-6-4-3-5-7-12)11-8-13-15(19)10-9-14(18)17(13)20/h3-7,9-10,16,21H,2,8,11H2,1H3
InChIKeyRIJTZZYHGSOABY-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.01
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

3-(3-bromo-2-fluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106646599
3-(2-chloro-6-fluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 63400371
3-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106763459
4-(2,6-difluorophenyl)-N-ethyl-1-phenylbutan-1-amine
CID 114934436
N-ethyl-3-(2-fluorophenyl)-1-phenylpropan-1-amine
CID 54891295
N-ethyl-3-(2-fluoro-4,6-dimethylphenyl)-1-phenylpropan-1-amine
CID 106882518
3-(3-bromo-2,6-difluorophenyl)-1-cyclopentyl-N-ethylpropan-1-amine
CID 106264660
2-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-(2-methylphenyl)ethanamine
CID 106266939
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
4-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-N-ethylbutan-1-amine
CID 106273011
N-ethyl-3-(3-fluoro-4-methylphenyl)-1-phenylpropan-1-amine
CID 107129437
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine (CID 106943528) is 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine is CCNC(CCc1c(F)ccc(Br)c1F)c1ccccc1.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine?
The InChIKey is RIJTZZYHGSOABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-2-21-16(12-6-4-3-5-7-12)11-8-13-15(19)10-9-14(18)17(13)20/h3-7,9-10,16,21H,2,8,11H2,1H3.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine?
3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine has a molecular weight of 354.24 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-phenylpropan-1-amine is sourced from PubChem (CID 106943528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).