N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine

C13H15BrF3N — CID 80666990

IUPACN-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cccc(CN(CCBr)C2CC2)c1
InChIInChI=1S/C13H15BrF3N/c14-6-7-18(12-4-5-12)9-10-2-1-3-11(8-10)13(15,16)17/h1-3,8,12H,4-7,9H2
InChIKeyLYNNPMLRURQHBX-UHFFFAOYSA-N
MW322.17 g/mol
LogP4.06
Rot. Bonds5

About N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine

N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine (PubChem CID 80666990) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
PubChem CID80666990
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC NameN-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cccc(CN(CCBr)C2CC2)c1
InChIInChI=1S/C13H15BrF3N/c14-6-7-18(12-4-5-12)9-10-2-1-3-11(8-10)13(15,16)17/h1-3,8,12H,4-7,9H2
InChIKeyLYNNPMLRURQHBX-UHFFFAOYSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 54.06
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'-cyclobutyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 102875051
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
CID 102860788
3-[cyclohexyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 10177110
N-(2-bromoethyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)cyclopropanamine
CID 80669807
2-methyl-1-[piperidin-4-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 135384501
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
CID 162007263
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
N-(2-bromoethyl)-N-(quinolin-6-ylmethyl)cyclopropanamine
CID 80669109
2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 110161347
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine (CID 80666990) is N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine is FC(F)(F)c1cccc(CN(CCBr)C2CC2)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The InChIKey is LYNNPMLRURQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c14-6-7-18(12-4-5-12)9-10-2-1-3-11(8-10)13(15,16)17/h1-3,8,12H,4-7,9H2.
What are the key properties of N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
N-(2-bromoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine has a molecular weight of 322.17 g/mol, XLogP of 4.06, 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-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 80666990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).