heptyl 5-chloro-2-fluorobenzoate

C14H18ClFO2 — CID 63840188

IUPACheptyl 5-chloro-2-fluorobenzoate
SMILESCCCCCCCOC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H18ClFO2/c1-2-3-4-5-6-9-18-14(17)12-10-11(15)7-8-13(12)16/h7-8,10H,2-6,9H2,1H3
InChIKeyFTZUNUZMDYWRCF-UHFFFAOYSA-N
MW272.75 g/mol
LogP4.61
Rot. Bonds7

About heptyl 5-chloro-2-fluorobenzoate

heptyl 5-chloro-2-fluorobenzoate (PubChem CID 63840188) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is heptyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Nameheptyl 5-chloro-2-fluorobenzoate
PubChem CID63840188
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Nameheptyl 5-chloro-2-fluorobenzoate
SMILESCCCCCCCOC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H18ClFO2/c1-2-3-4-5-6-9-18-14(17)12-10-11(15)7-8-13(12)16/h7-8,10H,2-6,9H2,1H3
InChIKeyFTZUNUZMDYWRCF-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2,5-dichlorobenzoate
CID 100931505
heptadecyl 2,5-difluorobenzoate
CID 91723296
hexyl 2-amino-5-chlorobenzoate
CID 63447328
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
tridecyl 2-fluorobenzoate
CID 579690
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
icosyl 2,4-difluorobenzoate
CID 91723271
nonyl 4-amino-2-fluorobenzoate
CID 63450769
tetradecyl 3,4-difluorobenzoate
CID 91717371
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579

Frequently Asked Questions

What is the IUPAC name of heptyl 5-chloro-2-fluorobenzoate?
The IUPAC name of heptyl 5-chloro-2-fluorobenzoate (CID 63840188) is heptyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for heptyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for heptyl 5-chloro-2-fluorobenzoate is CCCCCCCOC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of heptyl 5-chloro-2-fluorobenzoate?
The InChIKey is FTZUNUZMDYWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-2-3-4-5-6-9-18-14(17)12-10-11(15)7-8-13(12)16/h7-8,10H,2-6,9H2,1H3.
What are the key properties of heptyl 5-chloro-2-fluorobenzoate?
heptyl 5-chloro-2-fluorobenzoate has a molecular weight of 272.75 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 63840188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).