2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine

C15H23BrFN — CID 65015939

IUPAC2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
SMILESCN(Cc1ccc(F)cc1)CC(CBr)C(C)(C)C
InChIInChI=1S/C15H23BrFN/c1-15(2,3)13(9-16)11-18(4)10-12-5-7-14(17)8-6-12/h5-8,13H,9-11H2,1-4H3
InChIKeyMIKWBBUJHHACJM-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.31
Rot. Bonds5

About 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine

2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine (PubChem CID 65015939) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
PubChem CID65015939
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC Name2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
SMILESCN(Cc1ccc(F)cc1)CC(CBr)C(C)(C)C
InChIInChI=1S/C15H23BrFN/c1-15(2,3)13(9-16)11-18(4)10-12-5-7-14(17)8-6-12/h5-8,13H,9-11H2,1-4H3
InChIKeyMIKWBBUJHHACJM-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.31
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

2-(bromomethyl)-N,3,3-trimethyl-N-(pyridin-3-ylmethyl)butan-1-amine
CID 65015832
N-(bromomethyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 115261999
1-chloro-3-[(4-fluorophenyl)methyl-methylamino]propan-2-ol
CID 112561328
1-N-[(4-fluorophenyl)methyl]-3-methoxy-1-N,3-dimethylbutane-1,2-diamine
CID 114228449
1-[4-(aminomethyl)phenyl]-2-[(4-fluorophenyl)methyl-methylamino]ethanol
CID 43575790
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
1-(4-fluorophenyl)-N'-[(4-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 107519967
2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
CID 115253889
1-(2-aminophenyl)-2-[(4-fluorophenyl)methyl-methylamino]ethanol
CID 62266116
2-(bromomethyl)-N,3-dimethyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 65011782
N-[(4-fluorophenyl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 62412873
N'-[(4-fluorophenyl)methyl]-N'-methylmethanediamine
CID 115225832

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine (CID 65015939) is 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine is CN(Cc1ccc(F)cc1)CC(CBr)C(C)(C)C.
What is the InChIKey of 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine?
The InChIKey is MIKWBBUJHHACJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-15(2,3)13(9-16)11-18(4)10-12-5-7-14(17)8-6-12/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine?
2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 65015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).