3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide

C28H36Br2F3NO2 — CID 22237584

IUPAC3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCBr)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H36Br2F3NO2/c1-2-3-4-5-6-7-8-9-10-11-16-34-27(35)22-19-24(26(25(30)20-22)36-17-15-29)21-13-12-14-23(18-21)28(31,32)33/h12-14,18-20H,2-11,15-17H2,1H3,(H,34,35)
InChIKeyTXLSTGZBZPDETE-UHFFFAOYSA-N
MW635.40 g/mol
LogP9.56
Rot. Bonds16

About 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide

3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 22237584) has the molecular formula C28H36Br2F3NO2 and a molecular weight of 635.40 g/mol. Its IUPAC name is 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID22237584
Molecular FormulaC28H36Br2F3NO2
Molecular Weight635.40 g/mol
Exact Mass633.11
IUPAC Name3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCBr)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H36Br2F3NO2/c1-2-3-4-5-6-7-8-9-10-11-16-34-27(35)22-19-24(26(25(30)20-22)36-17-15-29)21-13-12-14-23(18-21)28(31,32)33/h12-14,18-20H,2-11,15-17H2,1H3,(H,34,35)
InChIKeyTXLSTGZBZPDETE-UHFFFAOYSA-N
XLogP9.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.40
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
CID 22237462
dodecyl 3-bromo-4-(2-bromoethoxy)-5-(3-chlorophenyl)benzoate
CID 91000972
3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide
CID 54359123
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide (CID 22237584) is 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide is CCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCBr)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is TXLSTGZBZPDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2F3NO2/c1-2-3-4-5-6-7-8-9-10-11-16-34-27(35)22-19-24(26(25(30)20-22)36-17-15-29)21-13-12-14-23(18-21)28(31,32)33/h12-14,18-20H,2-11,15-17H2,1H3,(H,34,35).
What are the key properties of 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide?
3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 635.40 g/mol, XLogP of 9.56, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 22237584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).