1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone

C16H14BrF2NO — CID 106272613

IUPAC1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone
SMILESNCCc1ccc(C(=O)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H14BrF2NO/c17-13-5-6-14(18)12(16(13)19)9-15(21)11-3-1-10(2-4-11)7-8-20/h1-6H,7-9,20H2
InChIKeyUUIOOJCDGTZXSO-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone

1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone (PubChem CID 106272613) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone
PubChem CID106272613
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone
SMILESNCCc1ccc(C(=O)Cc2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C16H14BrF2NO/c17-13-5-6-14(18)12(16(13)19)9-15(21)11-3-1-10(2-4-11)7-8-20/h1-6H,7-9,20H2
InChIKeyUUIOOJCDGTZXSO-UHFFFAOYSA-N
XLogP3.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-(4-iodophenyl)ethanone
CID 114166217
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106266342
1-[4-(2-aminoethyl)phenyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116577619
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
2-(3-bromo-2,6-difluorophenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 106266357
1-[4-(2-aminoethyl)phenyl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052370
1-[4-(2-aminoethyl)phenyl]-2-(2,3-difluorophenyl)ethanone
CID 116577788
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
CID 106272807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone (CID 106272613) is 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone is NCCc1ccc(C(=O)Cc2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone?
The InChIKey is UUIOOJCDGTZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-13-5-6-14(18)12(16(13)19)9-15(21)11-3-1-10(2-4-11)7-8-20/h1-6H,7-9,20H2.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone?
1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone has a molecular weight of 354.19 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone is sourced from PubChem (CID 106272613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).