5-fluoro-2-hept-1-ynylbenzaldehyde

C14H15FO — CID 42644255

IUPAC5-fluoro-2-hept-1-ynylbenzaldehyde
SMILESCCCCCC#Cc1ccc(F)cc1C=O
InChIInChI=1S/C14H15FO/c1-2-3-4-5-6-7-12-8-9-14(15)10-13(12)11-16/h8-11H,2-5H2,1H3
InChIKeyOUTNTOPJQOYYHX-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.57
Rot. Bonds4

About 5-fluoro-2-hept-1-ynylbenzaldehyde

5-fluoro-2-hept-1-ynylbenzaldehyde (PubChem CID 42644255) has the molecular formula C14H15FO and a molecular weight of 218.27 g/mol. Its IUPAC name is 5-fluoro-2-hept-1-ynylbenzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-hept-1-ynylbenzaldehyde
PubChem CID42644255
Molecular FormulaC14H15FO
Molecular Weight218.27 g/mol
Exact Mass218.11
IUPAC Name5-fluoro-2-hept-1-ynylbenzaldehyde
SMILESCCCCCC#Cc1ccc(F)cc1C=O
InChIInChI=1S/C14H15FO/c1-2-3-4-5-6-7-12-8-9-14(15)10-13(12)11-16/h8-11H,2-5H2,1H3
InChIKeyOUTNTOPJQOYYHX-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine
CID 138968020
4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
4-fluoro-1-methoxy-2-oct-1-ynylbenzene
CID 146003413
4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
CID 142655088
5-fluoro-2-(2-phenylethynyl)benzaldehyde
CID 46237651
5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
CID 57333228
1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
CID 155368137
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,2-bis(oct-1-ynyl)benzene
CID 11087701
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
CID 60817066

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hept-1-ynylbenzaldehyde?
The IUPAC name of 5-fluoro-2-hept-1-ynylbenzaldehyde (CID 42644255) is 5-fluoro-2-hept-1-ynylbenzaldehyde.
What is the SMILES notation for 5-fluoro-2-hept-1-ynylbenzaldehyde?
The canonical SMILES for 5-fluoro-2-hept-1-ynylbenzaldehyde is CCCCCC#Cc1ccc(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-hept-1-ynylbenzaldehyde?
The InChIKey is OUTNTOPJQOYYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO/c1-2-3-4-5-6-7-12-8-9-14(15)10-13(12)11-16/h8-11H,2-5H2,1H3.
What are the key properties of 5-fluoro-2-hept-1-ynylbenzaldehyde?
5-fluoro-2-hept-1-ynylbenzaldehyde has a molecular weight of 218.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hept-1-ynylbenzaldehyde is sourced from PubChem (CID 42644255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).