N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide

C14H15ClF3NO2 — CID 106300646

IUPACN-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15ClF3NO2/c15-9-13(5-7-21-8-6-13)19-12(20)10-3-1-2-4-11(10)14(16,17)18/h1-4H,5-9H2,(H,19,20)
InChIKeyLFVAUDLTISSQHW-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.22
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide

N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide (PubChem CID 106300646) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
PubChem CID106300646
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15ClF3NO2/c15-9-13(5-7-21-8-6-13)19-12(20)10-3-1-2-4-11(10)14(16,17)18/h1-4H,5-9H2,(H,19,20)
InChIKeyLFVAUDLTISSQHW-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106297158
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[4-(chloromethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300315
N-[4-(chloromethyl)oxan-4-yl]quinoline-8-carboxamide
CID 106300490
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(chloromethyl)oxan-4-yl]-3-iodobenzamide
CID 106300481
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
5-chloro-N-[4-(chloromethyl)oxan-4-yl]furan-2-carboxamide
CID 106300283

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide (CID 106300646) is N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide is O=C(NC1(CCl)CCOCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is LFVAUDLTISSQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/c15-9-13(5-7-21-8-6-13)19-12(20)10-3-1-2-4-11(10)14(16,17)18/h1-4H,5-9H2,(H,19,20).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide?
N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 321.73 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 106300646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).