N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine

C12H16BrClFN — CID 63387791

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
SMILESCC(C)N(CCCl)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H16BrClFN/c1-9(2)16(6-5-14)8-10-3-4-11(15)7-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXWXJVNMWBTVJCP-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.04
Rot. Bonds5

About N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine

N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine (PubChem CID 63387791) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
PubChem CID63387791
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
SMILESCC(C)N(CCCl)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H16BrClFN/c1-9(2)16(6-5-14)8-10-3-4-11(15)7-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXWXJVNMWBTVJCP-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine (CID 63387791) is N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine is CC(C)N(CCCl)Cc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine?
The InChIKey is XWXJVNMWBTVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-9(2)16(6-5-14)8-10-3-4-11(15)7-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine?
N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine has a molecular weight of 308.62 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine is sourced from PubChem (CID 63387791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).