5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

C13H15BrF3NO — CID 114014911

IUPAC5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESO=C(CCCCBr)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15BrF3NO/c14-8-2-1-3-12(19)18-9-10-4-6-11(7-5-10)13(15,16)17/h4-7H,1-3,8-9H2,(H,18,19)
InChIKeyLJORPZCTMRZZAG-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.89
Rot. Bonds6

About 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 114014911) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID114014911
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESO=C(CCCCBr)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15BrF3NO/c14-8-2-1-3-12(19)18-9-10-4-6-11(7-5-10)13(15,16)17/h4-7H,1-3,8-9H2,(H,18,19)
InChIKeyLJORPZCTMRZZAG-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
CID 118721865
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
4-bromo-N-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]benzamide
CID 25402488
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
3-(ethylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55129127
3-(tert-butylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879787
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 106844754

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (CID 114014911) is 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is O=C(CCCCBr)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is LJORPZCTMRZZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-8-2-1-3-12(19)18-9-10-4-6-11(7-5-10)13(15,16)17/h4-7H,1-3,8-9H2,(H,18,19).
What are the key properties of 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 338.17 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 114014911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).