1-bromo-2,3-difluoro-4-hept-1-ynylbenzene

C13H13BrF2 — CID 155368137

IUPAC1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
SMILESCCCCCC#Cc1ccc(Br)c(F)c1F
InChIInChI=1S/C13H13BrF2/c1-2-3-4-5-6-7-10-8-9-11(14)13(16)12(10)15/h8-9H,2-5H2,1H3
InChIKeyUXVXVNBMJAJKPA-UHFFFAOYSA-N
MW287.15 g/mol
LogP4.66
Rot. Bonds3

About 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene

1-bromo-2,3-difluoro-4-hept-1-ynylbenzene (PubChem CID 155368137) has the molecular formula C13H13BrF2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
PubChem CID155368137
Molecular FormulaC13H13BrF2
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
SMILESCCCCCC#Cc1ccc(Br)c(F)c1F
InChIInChI=1S/C13H13BrF2/c1-2-3-4-5-6-7-10-8-9-11(14)13(16)12(10)15/h8-9H,2-5H2,1H3
InChIKeyUXVXVNBMJAJKPA-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,2-bis(oct-1-ynyl)benzene
CID 11087701
6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 106208717
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255
5-(3-bromo-2-fluorophenyl)pent-4-yn-1-ol
CID 106646257
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine
CID 106208884
3-octadec-1-ynylperylene
CID 102404974
4-fluoro-1-methoxy-2-oct-1-ynylbenzene
CID 146003413
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene (CID 155368137) is 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene is CCCCCC#Cc1ccc(Br)c(F)c1F.
What is the InChIKey of 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene?
The InChIKey is UXVXVNBMJAJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2/c1-2-3-4-5-6-7-10-8-9-11(14)13(16)12(10)15/h8-9H,2-5H2,1H3.
What are the key properties of 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene?
1-bromo-2,3-difluoro-4-hept-1-ynylbenzene has a molecular weight of 287.15 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluoro-4-hept-1-ynylbenzene is sourced from PubChem (CID 155368137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).