4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide

C13H13BrF3NO2 — CID 83202017

IUPAC4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide
SMILESO=C(NOC1CCCC1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO2/c14-11-6-5-8(7-10(11)13(15,16)17)12(19)18-20-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,18,19)
InChIKeyNJWTZSALDNLCQB-UHFFFAOYSA-N
MW352.15 g/mol
LogP4.07
Rot. Bonds3

About 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide

4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide (PubChem CID 83202017) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide
PubChem CID83202017
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide
SMILESO=C(NOC1CCCC1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO2/c14-11-6-5-8(7-10(11)13(15,16)17)12(19)18-20-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,18,19)
InChIKeyNJWTZSALDNLCQB-UHFFFAOYSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide (CID 83202017) is 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide is O=C(NOC1CCCC1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide?
The InChIKey is NJWTZSALDNLCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-11-6-5-8(7-10(11)13(15,16)17)12(19)18-20-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,18,19).
What are the key properties of 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide?
4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide has a molecular weight of 352.15 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopentyloxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 83202017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).