N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide

C13H15BrF3NO — CID 114316538

IUPACN-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCC(CCCBr)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO/c1-9(4-3-7-14)18-12(19)10-5-2-6-11(8-10)13(15,16)17/h2,5-6,8-9H,3-4,7H2,1H3,(H,18,19)
InChIKeySZNPDMMTFWPDIQ-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.00
Rot. Bonds5

About N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide

N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 114316538) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID114316538
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC NameN-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCC(CCCBr)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO/c1-9(4-3-7-14)18-12(19)10-5-2-6-11(8-10)13(15,16)17/h2,5-6,8-9H,3-4,7H2,1H3,(H,18,19)
InChIKeySZNPDMMTFWPDIQ-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 70987921
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(5-bromo-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 106157920
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide (CID 114316538) is N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide is CC(CCCBr)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is SZNPDMMTFWPDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c1-9(4-3-7-14)18-12(19)10-5-2-6-11(8-10)13(15,16)17/h2,5-6,8-9H,3-4,7H2,1H3,(H,18,19).
What are the key properties of N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide?
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 338.17 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 114316538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).