1-fluoro-4-propylbenzene;2-propylpentanoyl chloride

C17H26ClFO — CID 142979821

IUPAC1-fluoro-4-propylbenzene;2-propylpentanoyl chloride
SMILESCCCC(CCC)C(=O)Cl.CCCc1ccc(F)cc1
InChIInChI=1S/C9H11F.C8H15ClO/c1-2-3-8-4-6-9(10)7-5-8;1-3-5-7(6-4-2)8(9)10/h4-7H,2-3H2,1H3;7H,3-6H2,1-2H3
InChIKeyKHLHUYHXSXJHET-UHFFFAOYSA-N
MW300.84 g/mol
LogP5.75
Rot. Bonds7

About 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride

1-fluoro-4-propylbenzene;2-propylpentanoyl chloride (PubChem CID 142979821) has the molecular formula C17H26ClFO and a molecular weight of 300.84 g/mol. Its IUPAC name is 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride.

Molecular Properties

Compound Name1-fluoro-4-propylbenzene;2-propylpentanoyl chloride
PubChem CID142979821
Molecular FormulaC17H26ClFO
Molecular Weight300.84 g/mol
Exact Mass300.17
IUPAC Name1-fluoro-4-propylbenzene;2-propylpentanoyl chloride
SMILESCCCC(CCC)C(=O)Cl.CCCc1ccc(F)cc1
InChIInChI=1S/C9H11F.C8H15ClO/c1-2-3-8-4-6-9(10)7-5-8;1-3-5-7(6-4-2)8(9)10/h4-7H,2-3H2,1H3;7H,3-6H2,1-2H3
InChIKeyKHLHUYHXSXJHET-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.84
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-propylbenzene
CID 2737505
N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059
2-[2-(4-fluorophenyl)ethyl]-N-hydroxyhexanamide;methanol
CID 143744124
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2R)-2-(4-propylphenoxy)propanoyl chloride
CID 86712374
[(2R)-4-(4-fluorophenyl)butan-2-yl]azanium
CID 7449312
N'-(4-fluorophenyl)-4-propylbenzohydrazide
CID 2812001
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
1-(4-fluorophenyl)-4-methylheptan-2-one
CID 62622075
ethane;4-propylbenzoic acid
CID 91047964
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride?
The IUPAC name of 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride (CID 142979821) is 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride.
What is the SMILES notation for 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride?
The canonical SMILES for 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride is CCCC(CCC)C(=O)Cl.CCCc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride?
The InChIKey is KHLHUYHXSXJHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C8H15ClO/c1-2-3-8-4-6-9(10)7-5-8;1-3-5-7(6-4-2)8(9)10/h4-7H,2-3H2,1H3;7H,3-6H2,1-2H3.
What are the key properties of 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride?
1-fluoro-4-propylbenzene;2-propylpentanoyl chloride has a molecular weight of 300.84 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-propylbenzene;2-propylpentanoyl chloride is sourced from PubChem (CID 142979821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).