N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine

C13H15BrClF2N — CID 106272497

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
SMILESFc1ccc(Br)c(F)c1CN(CCCl)C1CCC1
InChIInChI=1S/C13H15BrClF2N/c14-11-4-5-12(16)10(13(11)17)8-18(7-6-15)9-2-1-3-9/h4-5,9H,1-3,6-8H2
InChIKeyNYVOFBLLFSZMHU-UHFFFAOYSA-N
MW338.62 g/mol
LogP4.32
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine (PubChem CID 106272497) has the molecular formula C13H15BrClF2N and a molecular weight of 338.62 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
PubChem CID106272497
Molecular FormulaC13H15BrClF2N
Molecular Weight338.62 g/mol
Exact Mass337.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
SMILESFc1ccc(Br)c(F)c1CN(CCCl)C1CCC1
InChIInChI=1S/C13H15BrClF2N/c14-11-4-5-12(16)10(13(11)17)8-18(7-6-15)9-2-1-3-9/h4-5,9H,1-3,6-8H2
InChIKeyNYVOFBLLFSZMHU-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine 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

2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
CID 114166335
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile
CID 106264001
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 120835456
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 106264854
N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050095
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 106268675
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 114166792
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
CID 102860832
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 114165846
N-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]cyclopropanamine
CID 63387371

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine (CID 106272497) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine is Fc1ccc(Br)c(F)c1CN(CCCl)C1CCC1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine?
The InChIKey is NYVOFBLLFSZMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF2N/c14-11-4-5-12(16)10(13(11)17)8-18(7-6-15)9-2-1-3-9/h4-5,9H,1-3,6-8H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine has a molecular weight of 338.62 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine is sourced from PubChem (CID 106272497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).