3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane

C12H14F3NO — CID 72734266

IUPAC3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane
SMILESFC(F)(F)c1ccc(C2COCCCN2)cc1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10-4-2-9(3-5-10)11-8-17-7-1-6-16-11/h2-5,11,16H,1,6-8H2
InChIKeyIRPXMRJUJPTCKR-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.76
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane

3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane (PubChem CID 72734266) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane
PubChem CID72734266
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane
SMILESFC(F)(F)c1ccc(C2COCCCN2)cc1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10-4-2-9(3-5-10)11-8-17-7-1-6-16-11/h2-5,11,16H,1,6-8H2
InChIKeyIRPXMRJUJPTCKR-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenylmorpholine--hydrogen chloride (1/1)
CID 17749820
3-(4-Fluorophenyl)morpholine
CID 3831072
3-Phenylmorpholine
CID 3613837
3-(3,4-Difluorophenyl)morpholine
CID 18623219
(2-Methoxy-1-(3-(trifluoromethyl)phenyl)ethyl)(methyl)amine
CID 54594213
[1-(4-Fluorophenyl)-2-methoxyethyl](methyl)amine
CID 61553432
(3S)-3-(4-(trifluoromethyl)phenyl)morpholine
CID 95757165
(1S)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethan-1-amine hydrochloride
CID 155903186
(3S,4S)-4-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]oxolan-3-amine
CID 46956014
(3S,4S)-4-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]oxolan-3-amine
CID 92568682
(3S,4S)-4-(4-Fluorophenyl)-N-[(4-fluorophenyl)methyl]oxolan-3-amine
CID 92570147
3-[4-(Trifluoromethyl)phenyl]morpholine
CID 4626664

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane (CID 72734266) is 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane is FC(F)(F)c1ccc(C2COCCCN2)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane?
The InChIKey is IRPXMRJUJPTCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)10-4-2-9(3-5-10)11-8-17-7-1-6-16-11/h2-5,11,16H,1,6-8H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane?
3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane has a molecular weight of 245.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-1,4-oxazepane is sourced from PubChem (CID 72734266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).