2-(3-chloro-4-fluorophenyl)-1,4-oxazepane

C11H13ClFNO — CID 43498384

IUPAC2-(3-chloro-4-fluorophenyl)-1,4-oxazepane
SMILESFc1ccc(C2CNCCCO2)cc1Cl
InChIInChI=1S/C11H13ClFNO/c12-9-6-8(2-3-10(9)13)11-7-14-4-1-5-15-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeyDREVXMCFTYJVKP-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.53
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane

2-(3-chloro-4-fluorophenyl)-1,4-oxazepane (PubChem CID 43498384) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1,4-oxazepane
PubChem CID43498384
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-1,4-oxazepane
SMILESFc1ccc(C2CNCCCO2)cc1Cl
InChIInChI=1S/C11H13ClFNO/c12-9-6-8(2-3-10(9)13)11-7-14-4-1-5-15-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeyDREVXMCFTYJVKP-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-chlorophenyl)morpholine
CID 83745004
(2R)-2-(4-fluoro-3-methylphenyl)morpholine
CID 94254202
(2R)-2-(4-chlorophenyl)morpholine;hydrochloride
CID 119056973
2-(3-chloro-4-fluorophenyl)-5-ethylmorpholine
CID 43366861
2-(6-chloroquinolin-3-yl)-1,4-oxazepane
CID 82666527
2-(3-chloro-4-fluorophenyl)thiomorpholine
CID 82649796
2-(3-fluoro-4-methylphenyl)morpholine
CID 65122034
2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane
CID 43498386
3-(3-chloro-4-fluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364274
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119769231
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
2-(3-chloro-4-propan-2-ylsulfanylphenyl)morpholine
CID 117432500

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane (CID 43498384) is 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane is Fc1ccc(C2CNCCCO2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane?
The InChIKey is DREVXMCFTYJVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c12-9-6-8(2-3-10(9)13)11-7-14-4-1-5-15-11/h2-3,6,11,14H,1,4-5,7H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane?
2-(3-chloro-4-fluorophenyl)-1,4-oxazepane has a molecular weight of 229.68 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1,4-oxazepane is sourced from PubChem (CID 43498384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).