N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide

C15H17BrF3NO2 — CID 67577859

IUPACN-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide
SMILESC=CCc1c(OCCCBr)ccc(NC(C)=O)c1C(F)(F)F
InChIInChI=1S/C15H17BrF3NO2/c1-3-5-11-13(22-9-4-8-16)7-6-12(20-10(2)21)14(11)15(17,18)19/h3,6-7H,1,4-5,8-9H2,2H3,(H,20,21)
InChIKeyWCXKXLLGDUUEDV-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.56
Rot. Bonds7

About N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide

N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 67577859) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide
PubChem CID67577859
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC NameN-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide
SMILESC=CCc1c(OCCCBr)ccc(NC(C)=O)c1C(F)(F)F
InChIInChI=1S/C15H17BrF3NO2/c1-3-5-11-13(22-9-4-8-16)7-6-12(20-10(2)21)14(11)15(17,18)19/h3,6-7H,1,4-5,8-9H2,2H3,(H,20,21)
InChIKeyWCXKXLLGDUUEDV-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide (CID 67577859) is N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide is C=CCc1c(OCCCBr)ccc(NC(C)=O)c1C(F)(F)F.
What is the InChIKey of N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WCXKXLLGDUUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-3-5-11-13(22-9-4-8-16)7-6-12(20-10(2)21)14(11)15(17,18)19/h3,6-7H,1,4-5,8-9H2,2H3,(H,20,21).
What are the key properties of N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide?
N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 380.20 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromopropoxy)-3-prop-2-enyl-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 67577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).