1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine

C9H6BrF2N — CID 130543156

IUPAC1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine
SMILESC#CC(N)c1cc(F)c(F)cc1Br
InChIInChI=1S/C9H6BrF2N/c1-2-9(13)5-3-7(11)8(12)4-6(5)10/h1,3-4,9H,13H2
InChIKeyWBQJCUUAXDVFTP-UHFFFAOYSA-N
MW246.05 g/mol
LogP2.36
Rot. Bonds1

About 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine

1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine (PubChem CID 130543156) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine
PubChem CID130543156
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine
SMILESC#CC(N)c1cc(F)c(F)cc1Br
InChIInChI=1S/C9H6BrF2N/c1-2-9(13)5-3-7(11)8(12)4-6(5)10/h1,3-4,9H,13H2
InChIKeyWBQJCUUAXDVFTP-UHFFFAOYSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromophenyl)prop-2-yn-1-amine
CID 104995956
(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
CID 66511938
1-(5-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 114885910
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 97000239
(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
CID 131091332
1-(2-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 81304813
(2-bromo-4-fluorophenyl)-(2,4,5-trifluorophenyl)methanamine
CID 103301576
(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-yn-1-amine
CID 164564284
(2-bromo-5-methylphenyl)-(2,4,5-trifluorophenyl)methanamine
CID 103301728
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine?
The IUPAC name of 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine (CID 130543156) is 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine?
The canonical SMILES for 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine is C#CC(N)c1cc(F)c(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine?
The InChIKey is WBQJCUUAXDVFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c1-2-9(13)5-3-7(11)8(12)4-6(5)10/h1,3-4,9H,13H2.
What are the key properties of 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine?
1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine has a molecular weight of 246.05 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 130543156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).