3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

C13H18BrClFN — CID 80678902

IUPAC3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18BrClFN/c1-10(2)17(8-4-7-14)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyJPXBRMHIGAKTLZ-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.47
Rot. Bonds6

About 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 80678902) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID80678902
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18BrClFN/c1-10(2)17(8-4-7-14)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyJPXBRMHIGAKTLZ-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-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

3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996527
N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide
CID 80666192
N-[(2-chloro-6-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715282
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680405
2-[(2-chloro-6-fluorophenyl)methyl-pentan-3-ylamino]ethanol
CID 62016261
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylacetamide
CID 39359888
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylethanamine
CID 63387036
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107310022
3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102859696

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 80678902) is 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCBr)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is JPXBRMHIGAKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-10(2)17(8-4-7-14)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,4,7-9H2,1-2H3.
What are the key properties of 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 80678902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).