N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine

C11H11BrClF4N — CID 107488518

IUPACN-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFc1cc(Cl)ccc1CN(CCBr)CC(F)(F)F
InChIInChI=1S/C11H11BrClF4N/c12-3-4-18(7-11(15,16)17)6-8-1-2-9(13)5-10(8)14/h1-2,5H,3-4,6-7H2
InChIKeyFBRHIZWAOASUQR-UHFFFAOYSA-N
MW348.57 g/mol
LogP4.24
Rot. Bonds5

About N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine

N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107488518) has the molecular formula C11H11BrClF4N and a molecular weight of 348.57 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107488518
Molecular FormulaC11H11BrClF4N
Molecular Weight348.57 g/mol
Exact Mass346.97
IUPAC NameN-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFc1cc(Cl)ccc1CN(CCBr)CC(F)(F)F
InChIInChI=1S/C11H11BrClF4N/c12-3-4-18(7-11(15,16)17)6-8-1-2-9(13)5-10(8)14/h1-2,5H,3-4,6-7H2
InChIKeyFBRHIZWAOASUQR-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 54.24
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-(2-bromoethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107488497
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
CID 114859388
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107489074
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107488454
2-[(2,5-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864964
3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111022286
N'-[(3-chloro-2-fluorophenyl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 169245512
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 76912514
2-[(2-chloro-4-methylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485767
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480934

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine (CID 107488518) is N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine is Fc1cc(Cl)ccc1CN(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is FBRHIZWAOASUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF4N/c12-3-4-18(7-11(15,16)17)6-8-1-2-9(13)5-10(8)14/h1-2,5H,3-4,6-7H2.
What are the key properties of N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine?
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 348.57 g/mol, XLogP of 4.24, 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-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).