6-chlorohexyl 3-fluorobenzoate

C13H16ClFO2 — CID 91711869

IUPAC6-chlorohexyl 3-fluorobenzoate
SMILESO=C(OCCCCCCCl)c1cccc(F)c1
InChIInChI=1S/C13H16ClFO2/c14-8-3-1-2-4-9-17-13(16)11-6-5-7-12(15)10-11/h5-7,10H,1-4,8-9H2
InChIKeySVDYMTBXZXDWIA-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.78
Rot. Bonds7

About 6-chlorohexyl 3-fluorobenzoate

6-chlorohexyl 3-fluorobenzoate (PubChem CID 91711869) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 6-chlorohexyl 3-fluorobenzoate.

Molecular Properties

Compound Name6-chlorohexyl 3-fluorobenzoate
PubChem CID91711869
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name6-chlorohexyl 3-fluorobenzoate
SMILESO=C(OCCCCCCCl)c1cccc(F)c1
InChIInChI=1S/C13H16ClFO2/c14-8-3-1-2-4-9-17-13(16)11-6-5-7-12(15)10-11/h5-7,10H,1-4,8-9H2
InChIKeySVDYMTBXZXDWIA-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
heptadecyl 3-fluorobenzoate
CID 588123
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
dec-9-enyl 3-fluorobenzoate
CID 162393471
12-chlorododecyl benzoate
CID 89400525
5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
CID 59593953
pent-4-ynyl 3-fluorobenzoate
CID 87443058
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl 3-fluorobenzoate?
The IUPAC name of 6-chlorohexyl 3-fluorobenzoate (CID 91711869) is 6-chlorohexyl 3-fluorobenzoate.
What is the SMILES notation for 6-chlorohexyl 3-fluorobenzoate?
The canonical SMILES for 6-chlorohexyl 3-fluorobenzoate is O=C(OCCCCCCCl)c1cccc(F)c1.
What is the InChIKey of 6-chlorohexyl 3-fluorobenzoate?
The InChIKey is SVDYMTBXZXDWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c14-8-3-1-2-4-9-17-13(16)11-6-5-7-12(15)10-11/h5-7,10H,1-4,8-9H2.
What are the key properties of 6-chlorohexyl 3-fluorobenzoate?
6-chlorohexyl 3-fluorobenzoate has a molecular weight of 258.72 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 3-fluorobenzoate is sourced from PubChem (CID 91711869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).