4-chloro-1-(5-fluoro-2-pyridinyl)azepane

C11H14ClFN2 — CID 131020139

IUPAC4-chloro-1-(5-fluoro-2-pyridinyl)azepane
SMILESFc1ccc(N2CCCC(Cl)CC2)nc1
InChIInChI=1S/C11H14ClFN2/c12-9-2-1-6-15(7-5-9)11-4-3-10(13)8-14-11/h3-4,8-9H,1-2,5-7H2
InChIKeyXASQGXIXQVKXPJ-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.82
Rot. Bonds1

About 4-chloro-1-(5-fluoro-2-pyridinyl)azepane

4-chloro-1-(5-fluoro-2-pyridinyl)azepane (PubChem CID 131020139) has the molecular formula C11H14ClFN2 and a molecular weight of 228.70 g/mol. Its IUPAC name is 4-chloro-1-(5-fluoro-2-pyridinyl)azepane.

Molecular Properties

Compound Name4-chloro-1-(5-fluoro-2-pyridinyl)azepane
PubChem CID131020139
Molecular FormulaC11H14ClFN2
Molecular Weight228.70 g/mol
Exact Mass228.08
IUPAC Name4-chloro-1-(5-fluoro-2-pyridinyl)azepane
SMILESFc1ccc(N2CCCC(Cl)CC2)nc1
InChIInChI=1S/C11H14ClFN2/c12-9-2-1-6-15(7-5-9)11-4-3-10(13)8-14-11/h3-4,8-9H,1-2,5-7H2
InChIKeyXASQGXIXQVKXPJ-UHFFFAOYSA-N
XLogP2.82
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(5-fluoropyrimidin-2-yl)azepane
CID 130671020
2-(4-chloro-3-methylpiperidin-1-yl)-5-fluoropyridine
CID 114682637
(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-ol
CID 58565962
2-[4-(bromomethyl)piperidin-1-yl]-5-fluoropyridine
CID 80668710
2-[3-(bromomethyl)piperidin-1-yl]-5-fluoropyridine
CID 80672753
(1R)-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethanol
CID 100670630
1-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-N-methylmethanamine
CID 61313343
N-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]cyclopropanamine
CID 55090808
1-(5-fluoro-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431316
[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(4-methylidenecyclohexyl)methanone
CID 136559926
2-[2-(2-chloroethyl)piperidin-1-yl]-5-fluoropyridine
CID 63391998
5-fluoro-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine
CID 100759471

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-fluoro-2-pyridinyl)azepane?
The IUPAC name of 4-chloro-1-(5-fluoro-2-pyridinyl)azepane (CID 131020139) is 4-chloro-1-(5-fluoro-2-pyridinyl)azepane.
What is the SMILES notation for 4-chloro-1-(5-fluoro-2-pyridinyl)azepane?
The canonical SMILES for 4-chloro-1-(5-fluoro-2-pyridinyl)azepane is Fc1ccc(N2CCCC(Cl)CC2)nc1.
What is the InChIKey of 4-chloro-1-(5-fluoro-2-pyridinyl)azepane?
The InChIKey is XASQGXIXQVKXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2/c12-9-2-1-6-15(7-5-9)11-4-3-10(13)8-14-11/h3-4,8-9H,1-2,5-7H2.
What are the key properties of 4-chloro-1-(5-fluoro-2-pyridinyl)azepane?
4-chloro-1-(5-fluoro-2-pyridinyl)azepane has a molecular weight of 228.70 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-fluoro-2-pyridinyl)azepane is sourced from PubChem (CID 131020139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).