N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine

C13H16BrClFN — CID 102860916

IUPACN-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(CN(CCBr)C2CCC2)c(Cl)c1
InChIInChI=1S/C13H16BrClFN/c14-6-7-17(12-2-1-3-12)9-10-4-5-11(16)8-13(10)15/h4-5,8,12H,1-3,6-7,9H2
InChIKeyMDPLACQZZKIEAV-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.23
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine

N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine (PubChem CID 102860916) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
PubChem CID102860916
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC NameN-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(CN(CCBr)C2CCC2)c(Cl)c1
InChIInChI=1S/C13H16BrClFN/c14-6-7-17(12-2-1-3-12)9-10-4-5-11(16)8-13(10)15/h4-5,8,12H,1-3,6-7,9H2
InChIKeyMDPLACQZZKIEAV-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
CID 63387646
2-[(2-chloro-4-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 60694126
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
N-[(4-bromo-2-chlorophenyl)methyl]-N-(3-bromopropyl)cyclobutanamine
CID 102860014
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63637857
methyl 2-[(2-chloro-4-fluorophenyl)methyl-cyclopentylamino]acetate
CID 80709366

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine (CID 102860916) is N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine is Fc1ccc(CN(CCBr)C2CCC2)c(Cl)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
The InChIKey is MDPLACQZZKIEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-6-7-17(12-2-1-3-12)9-10-4-5-11(16)8-13(10)15/h4-5,8,12H,1-3,6-7,9H2.
What are the key properties of N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine has a molecular weight of 320.63 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 102860916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).