N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine

C11H11BrFN — CID 155515582

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN/c1-3-6-14(2)8-9-4-5-10(12)7-11(9)13/h1,4-5,7H,6,8H2,2H3
InChIKeyGTYABXQUGLWTGV-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.65
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine

N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine (PubChem CID 155515582) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine
PubChem CID155515582
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN/c1-3-6-14(2)8-9-4-5-10(12)7-11(9)13/h1,4-5,7H,6,8H2,2H3
InChIKeyGTYABXQUGLWTGV-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bretylium
CID 2431
4-Bromo-N,N-dimethylbenzylamine
CID 235757
Benzenemethanamine, 4-bromo-N-methyl-
CID 485400
(2-(4-Bromophenyl)ethyl)dimethylamine
CID 10751802
2-(4-Bromophenyl)-1-methylpyrrolidine
CID 284897
1-(4-Bromobenzyl)pyrrolidine
CID 12738004
2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
CID 118733539
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059
1-(4-Bromobenzyl)azepane
CID 791417
N-(4-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834418
Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, bromide (1:1)
CID 18499
2-bromo-N,N-dimethylbenzylamine
CID 74792

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine (CID 155515582) is N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is GTYABXQUGLWTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-3-6-14(2)8-9-4-5-10(12)7-11(9)13/h1,4-5,7H,6,8H2,2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 256.12 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 155515582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).