N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine

C13H17BrFN — CID 102860788

IUPACN-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
SMILESFc1cccc(CN(CCBr)C2CCC2)c1
InChIInChI=1S/C13H17BrFN/c14-7-8-16(13-5-2-6-13)10-11-3-1-4-12(15)9-11/h1,3-4,9,13H,2,5-8,10H2
InChIKeyKXTNPFBWWUBSDG-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.58
Rot. Bonds5

About N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine

N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine (PubChem CID 102860788) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
PubChem CID102860788
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC NameN-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
SMILESFc1cccc(CN(CCBr)C2CCC2)c1
InChIInChI=1S/C13H17BrFN/c14-7-8-16(13-5-2-6-13)10-11-3-1-4-12(15)9-11/h1,3-4,9,13H,2,5-8,10H2
InChIKeyKXTNPFBWWUBSDG-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.58
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-(2-bromoethyl)-N-[(3-bromo-5-fluorophenyl)methyl]cyclopentanamine
CID 80673045
N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 80666990
N'-cyclopropyl-N'-[(3-fluorophenyl)methyl]propane-1,3-diamine
CID 43137498
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
CID 102860832
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
[4-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]methanol
CID 110008215
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-bromoethyl)-N-[(4-ethylphenyl)methyl]cyclohexanamine
CID 80674380
N-(2-bromoethyl)-N-(pyridin-3-ylmethyl)cyclopentanamine
CID 80672034

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine (CID 102860788) is N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine is Fc1cccc(CN(CCBr)C2CCC2)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine?
The InChIKey is KXTNPFBWWUBSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c14-7-8-16(13-5-2-6-13)10-11-3-1-4-12(15)9-11/h1,3-4,9,13H,2,5-8,10H2.
What are the key properties of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine?
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine has a molecular weight of 286.19 g/mol, XLogP of 3.58, 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-[(3-fluorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 102860788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).