3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide

C13H14F3NO2 — CID 63235633

IUPAC3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO2/c14-10-5-9(6-11(15)12(10)16)13(18)17-7-8-1-3-19-4-2-8/h5-6,8H,1-4,7H2,(H,17,18)
InChIKeyWCBKLZIUXXQGMJ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.26
Rot. Bonds3

About 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide

3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 63235633) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
PubChem CID63235633
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3NO2/c14-10-5-9(6-11(15)12(10)16)13(18)17-7-8-1-3-19-4-2-8/h5-6,8H,1-4,7H2,(H,17,18)
InChIKeyWCBKLZIUXXQGMJ-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-(methylamino)-N-(oxan-4-ylmethyl)benzamide
CID 63707599
3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxan-4-ylmethyl)benzamide
CID 63707253
3-(3,4-difluorophenyl)-N-(oxan-4-ylmethyl)benzamide
CID 118793007
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
4-amino-N-(oxan-4-ylmethyl)benzamide
CID 63727258
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
3,4,5-trifluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64910898
3,5-dihydroxy-N-(oxolan-3-ylmethyl)benzamide
CID 103892243

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide (CID 63235633) is 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is WCBKLZIUXXQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-10-5-9(6-11(15)12(10)16)13(18)17-7-8-1-3-19-4-2-8/h5-6,8H,1-4,7H2,(H,17,18).
What are the key properties of 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide?
3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 273.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 63235633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).