2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C12H15BrF3N — CID 80679836

IUPAC2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCN(CCBr)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15BrF3N/c1-2-17(8-7-13)9-10-3-5-11(6-4-10)12(14,15)16/h3-6H,2,7-9H2,1H3
InChIKeyLXVNITOESLOPRU-UHFFFAOYSA-N
MW310.16 g/mol
LogP3.92
Rot. Bonds5

About 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 80679836) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID80679836
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCN(CCBr)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15BrF3N/c1-2-17(8-7-13)9-10-3-5-11(6-4-10)12(14,15)16/h3-6H,2,7-9H2,1H3
InChIKeyLXVNITOESLOPRU-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.92
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,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038
N',N'-diethyl-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 142134445
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 154621355
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-N-ethylethanamine
CID 107887497
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
CID 176733101
N-methyl-1-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 570902
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
2-bromo-N-[(4-tert-butylphenyl)methyl]-N-methylethanamine
CID 80674852
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24506960
2-[pentan-3-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethanol
CID 62013930

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 80679836) is 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCN(CCBr)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is LXVNITOESLOPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-2-17(8-7-13)9-10-3-5-11(6-4-10)12(14,15)16/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 310.16 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 80679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).