N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine

C13H18BrF2N — CID 107487681

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine
SMILESFC(F)CN(CCBr)CCCc1ccccc1
InChIInChI=1S/C13H18BrF2N/c14-8-10-17(11-13(15)16)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyARNFCFXREMLUGA-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.58
Rot. Bonds8

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine (PubChem CID 107487681) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine
PubChem CID107487681
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine
SMILESFC(F)CN(CCBr)CCCc1ccccc1
InChIInChI=1S/C13H18BrF2N/c14-8-10-17(11-13(15)16)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyARNFCFXREMLUGA-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.58
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-dibenzyl-3-phenylpropan-1-amine
CID 3867567
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]-2,2-difluoroethanamine
CID 107487664
N-(2-bromoethyl)-N-(2,2-difluoroethyl)heptan-1-amine
CID 107487527
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
lithium;4-bromobutylbenzene;hydride
CID 175042628
2-ethyl-N-(2-ethylhexyl)-N-(3-phenylpropyl)hexan-1-amine
CID 6425935
1-(4-amino-3,5-dichlorophenyl)-2-[2-phenylethyl(3-phenylpropyl)amino]ethanol
CID 158613502
4-phenylbutylbenzene
CID 141301927
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanenitrile
CID 61225285

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine (CID 107487681) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine is FC(F)CN(CCBr)CCCc1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine?
The InChIKey is ARNFCFXREMLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c14-8-10-17(11-13(15)16)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-phenylpropan-1-amine is sourced from PubChem (CID 107487681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).