1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine

C14H17BrF3N — CID 105006170

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H17BrF3N/c1-4-9(2)7-13(19-3)10-5-6-12(15)11(8-10)14(16,17)18/h5-6,8,13,19H,2,4,7H2,1,3H3
InChIKeyKLJGSMMMACIIPT-UHFFFAOYSA-N
MW336.20 g/mol
LogP5.08
Rot. Bonds5

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine (PubChem CID 105006170) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
PubChem CID105006170
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H17BrF3N/c1-4-9(2)7-13(19-3)10-5-6-12(15)11(8-10)14(16,17)18/h5-6,8,13,19H,2,4,7H2,1,3H3
InChIKeyKLJGSMMMACIIPT-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.20
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
CID 105006031
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006106
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 115859577
1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
CID 105017562
1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66424843
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentyl-N-methylethanamine
CID 115847452
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115847988
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 115781012
1-(2-bromo-5-methylphenyl)-N-methyl-3-methylidenepentan-1-amine
CID 105005820
1-[4-bromo-3-(trifluoromethyl)phenyl]propan-1-ol
CID 115787663
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-ol
CID 115817275
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine (CID 105006170) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine is C=C(CC)CC(NC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine?
The InChIKey is KLJGSMMMACIIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c1-4-9(2)7-13(19-3)10-5-6-12(15)11(8-10)14(16,17)18/h5-6,8,13,19H,2,4,7H2,1,3H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine has a molecular weight of 336.20 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 105006170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).