1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine

C15H13BrF3N — CID 106941629

IUPAC1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine
SMILESCCC(N)(c1cccc(F)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrF3N/c1-2-15(20,9-4-3-5-10(17)8-9)13-12(18)7-6-11(16)14(13)19/h3-8H,2,20H2,1H3
InChIKeyRGARDOUTJLFHHX-UHFFFAOYSA-N
MW344.17 g/mol
LogP4.48
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine

1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine (PubChem CID 106941629) has the molecular formula C15H13BrF3N and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine
PubChem CID106941629
Molecular FormulaC15H13BrF3N
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine
SMILESCCC(N)(c1cccc(F)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrF3N/c1-2-15(20,9-4-3-5-10(17)8-9)13-12(18)7-6-11(16)14(13)19/h3-8H,2,20H2,1H3
InChIKeyRGARDOUTJLFHHX-UHFFFAOYSA-N
XLogP4.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 54.48
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

2-(4-Bromophenyl)propan-2-amine
CID 23009116
cis-(1S,2R)-2-(3-bromophenyl)-1-(2-phenylethyl)cyclopropan-1-amine;hydrochloride
CID 118730223
trans-(1S,2R)-2-(4-bromophenyl)-1-phenylcyclopropan-1-amine;hydrochloride
CID 118732672
1-(3-Bromophenyl)cyclobutan-1-amine
CID 43345659
1-(3-Bromophenyl)-2-methylpropan-2-amine
CID 23087717
(R)-1-(4-bromophenyl)-2-(2,5-difluorophenyl)ethanamine
CID 44561008
2-(2-Bromophenyl)propan-2-amine
CID 11195239
1-(3-Bromophenyl)cyclopropanamine
CID 11127564
4-(3-Bromophenyl)-2-methylbutan-2-amine
CID 82117635
2-(4-Bromophenyl)propan-2-amine hydrochloride
CID 42956122
2-(3-Bromophenyl)propan-2-amine hydrochloride
CID 53256543
1-(3-Bromophenyl)cyclopropan-1-amine hydrochloride
CID 53256955

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine (CID 106941629) is 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine is CCC(N)(c1cccc(F)c1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine?
The InChIKey is RGARDOUTJLFHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N/c1-2-15(20,9-4-3-5-10(17)8-9)13-12(18)7-6-11(16)14(13)19/h3-8H,2,20H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine has a molecular weight of 344.17 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-1-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 106941629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).