1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine

C11H10BrF2N — CID 115859648

IUPAC1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H10BrF2N/c1-2-3-4-10(15)11-8(13)5-7(12)6-9(11)14/h1,5-6,10H,3-4,15H2
InChIKeyPZEAFIIBTZGQPZ-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.14
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine

1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine (PubChem CID 115859648) has the molecular formula C11H10BrF2N and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
PubChem CID115859648
Molecular FormulaC11H10BrF2N
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H10BrF2N/c1-2-3-4-10(15)11-8(13)5-7(12)6-9(11)14/h1,5-6,10H,3-4,15H2
InChIKeyPZEAFIIBTZGQPZ-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
CID 171226270
(3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propan-1-ol
CID 131090979
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171206711
1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
CID 63657908
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313079
(1R)-1-(4-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 131315667
(3R)-3-amino-3-(2,4-dibromo-6-fluorophenyl)propan-1-ol
CID 130774352
1-(2,4-dibromophenyl)pent-4-yn-1-amine
CID 107945868
1-(2,5-difluorophenyl)pent-4-yn-1-amine
CID 63672748
1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 63642768

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine (CID 115859648) is 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine is C#CCCC(N)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine?
The InChIKey is PZEAFIIBTZGQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N/c1-2-3-4-10(15)11-8(13)5-7(12)6-9(11)14/h1,5-6,10H,3-4,15H2.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine?
1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine has a molecular weight of 274.11 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine is sourced from PubChem (CID 115859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).