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

C11H11BrF5N — CID 107488454

IUPACN-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFc1cccc(F)c1CN(CCBr)CC(F)(F)F
InChIInChI=1S/C11H11BrF5N/c12-4-5-18(7-11(15,16)17)6-8-9(13)2-1-3-10(8)14/h1-3H,4-7H2
InChIKeyXRELLOJFAIAJOQ-UHFFFAOYSA-N
MW332.11 g/mol
LogP3.72
Rot. Bonds5

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

N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107488454) has the molecular formula C11H11BrF5N and a molecular weight of 332.11 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107488454
Molecular FormulaC11H11BrF5N
Molecular Weight332.11 g/mol
Exact Mass331.00
IUPAC NameN-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFc1cccc(F)c1CN(CCBr)CC(F)(F)F
InChIInChI=1S/C11H11BrF5N/c12-4-5-18(7-11(15,16)17)6-8-9(13)2-1-3-10(8)14/h1-3H,4-7H2
InChIKeyXRELLOJFAIAJOQ-UHFFFAOYSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 53.72
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,N-Dimethylbenzylamine
CID 7681
Benzyltrimethylammonium bromide
CID 21449
1-Benzyl-2,5-dihydropyrrole
CID 561506
Benzyltriethylammonium
CID 17208
Ammonium, benzyltrimethyl-, hexafluorophosphate(1-)
CID 22939
Benzenemethanamine, N,N-diethyl-
CID 61211
N-Allyl-N-methylbenzylamine
CID 3542547
1-Benzyl-1,2,3,6-tetrahydropyridine
CID 6421573
Benzyltriethylammonium bromide
CID 165294
N-(2,3-butadienyl)-N-methylbenzylamine
CID 28005
1-[4-(Trifluoromethyl)benzyl]azepane
CID 792578
1-[(3-Fluorophenyl)methyl]pyrrolidine
CID 22197529

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine (CID 107488454) is N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine is Fc1cccc(F)c1CN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is XRELLOJFAIAJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF5N/c12-4-5-18(7-11(15,16)17)6-8-9(13)2-1-3-10(8)14/h1-3H,4-7H2.
What are the key properties of N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 332.11 g/mol, XLogP of 3.72, 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]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).