N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine

C13H16BrF2N — CID 102860832

IUPACN-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
SMILESFc1cccc(F)c1CN(CCBr)C1CCC1
InChIInChI=1S/C13H16BrF2N/c14-7-8-17(10-3-1-4-10)9-11-12(15)5-2-6-13(11)16/h2,5-6,10H,1,3-4,7-9H2
InChIKeyKWKIWDRIIFIDPP-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.71
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine

N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine (PubChem CID 102860832) has the molecular formula C13H16BrF2N and a molecular weight of 304.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
PubChem CID102860832
Molecular FormulaC13H16BrF2N
Molecular Weight304.18 g/mol
Exact Mass303.04
IUPAC NameN-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
SMILESFc1cccc(F)c1CN(CCBr)C1CCC1
InChIInChI=1S/C13H16BrF2N/c14-7-8-17(10-3-1-4-10)9-11-12(15)5-2-6-13(11)16/h2,5-6,10H,1,3-4,7-9H2
InChIKeyKWKIWDRIIFIDPP-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.71
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-[(2-chloro-6-fluorophenyl)methyl]cyclopentanamine
CID 80673133
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
CID 102860788
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107488454
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
CID 107310031

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine (CID 102860832) is N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine is Fc1cccc(F)c1CN(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine?
The InChIKey is KWKIWDRIIFIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N/c14-7-8-17(10-3-1-4-10)9-11-12(15)5-2-6-13(11)16/h2,5-6,10H,1,3-4,7-9H2.
What are the key properties of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine?
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine has a molecular weight of 304.18 g/mol, XLogP of 3.71, 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-[(2,6-difluorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 102860832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).