1,3-difluorobenzene;hex-2-enoic acid

C12H14F2O2 — CID 159871894

IUPAC1,3-difluorobenzene;hex-2-enoic acid
SMILESCCCC=CC(=O)O.Fc1cccc(F)c1
InChIInChI=1S/C6H4F2.C6H10O2/c7-5-2-1-3-6(8)4-5;1-2-3-4-5-6(7)8/h1-4H;4-5H,2-3H2,1H3,(H,7,8)
InChIKeyNSLNBAVXUNZQPP-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.39
Rot. Bonds3

About 1,3-difluorobenzene;hex-2-enoic acid

1,3-difluorobenzene;hex-2-enoic acid (PubChem CID 159871894) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1,3-difluorobenzene;hex-2-enoic acid.

Molecular Properties

Compound Name1,3-difluorobenzene;hex-2-enoic acid
PubChem CID159871894
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1,3-difluorobenzene;hex-2-enoic acid
SMILESCCCC=CC(=O)O.Fc1cccc(F)c1
InChIInChI=1S/C6H4F2.C6H10O2/c7-5-2-1-3-6(8)4-5;1-2-3-4-5-6(7)8/h1-4H;4-5H,2-3H2,1H3,(H,7,8)
InChIKeyNSLNBAVXUNZQPP-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-hex-2-enoic acid
CID 5282707
docosakis(hex-2-enoic acid);phosphane
CID 174896095
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794
1,3-difluorobenzene;methanol
CID 144994633
hepta-2,5-dienedioic acid
CID 74058962
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
acetaldehyde;1,3-difluorobenzene
CID 160854263
1,3-difluorobenzene;formic acid
CID 158586074
(E)-hex-2-enoic acid;pyridine-4-carboxamide
CID 139145861

Frequently Asked Questions

What is the IUPAC name of 1,3-difluorobenzene;hex-2-enoic acid?
The IUPAC name of 1,3-difluorobenzene;hex-2-enoic acid (CID 159871894) is 1,3-difluorobenzene;hex-2-enoic acid.
What is the SMILES notation for 1,3-difluorobenzene;hex-2-enoic acid?
The canonical SMILES for 1,3-difluorobenzene;hex-2-enoic acid is CCCC=CC(=O)O.Fc1cccc(F)c1.
What is the InChIKey of 1,3-difluorobenzene;hex-2-enoic acid?
The InChIKey is NSLNBAVXUNZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2.C6H10O2/c7-5-2-1-3-6(8)4-5;1-2-3-4-5-6(7)8/h1-4H;4-5H,2-3H2,1H3,(H,7,8).
What are the key properties of 1,3-difluorobenzene;hex-2-enoic acid?
1,3-difluorobenzene;hex-2-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluorobenzene;hex-2-enoic acid is sourced from PubChem (CID 159871894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).