ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate

C16H19ClFNO3 — CID 46942756

IUPACethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClFNO3/c1-2-22-16(21)11-4-3-8-19(9-7-11)15(20)12-5-6-14(18)13(17)10-12/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyTYTOEBQUZPBEFV-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.28
Rot. Bonds3

About ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate

ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate (PubChem CID 46942756) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
PubChem CID46942756
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Nameethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClFNO3/c1-2-22-16(21)11-4-3-8-19(9-7-11)15(20)12-5-6-14(18)13(17)10-12/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyTYTOEBQUZPBEFV-UHFFFAOYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
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ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952931
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate (CID 46942756) is ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate?
The InChIKey is TYTOEBQUZPBEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-2-22-16(21)11-4-3-8-19(9-7-11)15(20)12-5-6-14(18)13(17)10-12/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate?
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate has a molecular weight of 327.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate is sourced from PubChem (CID 46942756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).