N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide

C14H18BrF3N2O — CID 107333139

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H18BrF3N2O/c1-3-13(4-2,8-19)20-12(21)10-6-5-9(15)7-11(10)14(16,17)18/h5-7H,3-4,8,19H2,1-2H3,(H,20,21)
InChIKeyQPFSUQYJHMGOAY-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.72
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide

N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide (PubChem CID 107333139) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
PubChem CID107333139
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H18BrF3N2O/c1-3-13(4-2,8-19)20-12(21)10-6-5-9(15)7-11(10)14(16,17)18/h5-7H,3-4,8,19H2,1-2H3,(H,20,21)
InChIKeyQPFSUQYJHMGOAY-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
CID 119570474
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
N-[3-(aminomethyl)pentan-3-yl]-6-bromonaphthalene-2-carboxamide
CID 115354227
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
N-[1-(aminomethyl)cyclopentyl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333140
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
CID 114010991
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide (CID 107333139) is N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide is CCC(CC)(CN)NC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide?
The InChIKey is QPFSUQYJHMGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c1-3-13(4-2,8-19)20-12(21)10-6-5-9(15)7-11(10)14(16,17)18/h5-7H,3-4,8,19H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide?
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide has a molecular weight of 367.21 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107333139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).