N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine

C13H19BrFN — CID 20687181

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Cc1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C13H19BrFN/c1-9(2)16(10(3)4)8-11-5-6-13(15)12(14)7-11/h5-7,9-10H,8H2,1-4H3
InChIKeyIDJWOOJYNNROOY-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.21
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine

N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 20687181) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine
PubChem CID20687181
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Cc1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C13H19BrFN/c1-9(2)16(10(3)4)8-11-5-6-13(15)12(14)7-11/h5-7,9-10H,8H2,1-4H3
InChIKeyIDJWOOJYNNROOY-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine (CID 20687181) is N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine is CC(C)N(Cc1ccc(F)c(Br)c1)C(C)C.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is IDJWOOJYNNROOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-9(2)16(10(3)4)8-11-5-6-13(15)12(14)7-11/h5-7,9-10H,8H2,1-4H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 20687181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).