N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine

C12H14Br2F3NO — CID 63226362

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCOc1c(Br)cc(Br)cc1CNCCC(F)(F)F
InChIInChI=1S/C12H14Br2F3NO/c1-2-19-11-8(5-9(13)6-10(11)14)7-18-4-3-12(15,16)17/h5-6,18H,2-4,7H2,1H3
InChIKeyLKFLTHIHNWVZDM-UHFFFAOYSA-N
MW405.05 g/mol
LogP4.65
Rot. Bonds6

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63226362) has the molecular formula C12H14Br2F3NO and a molecular weight of 405.05 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63226362
Molecular FormulaC12H14Br2F3NO
Molecular Weight405.05 g/mol
Exact Mass402.94
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCOc1c(Br)cc(Br)cc1CNCCC(F)(F)F
InChIInChI=1S/C12H14Br2F3NO/c1-2-19-11-8(5-9(13)6-10(11)14)7-18-4-3-12(15,16)17/h5-6,18H,2-4,7H2,1H3
InChIKeyLKFLTHIHNWVZDM-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.05
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210809
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 106042186
5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline
CID 43777548
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine (CID 63226362) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine is CCOc1c(Br)cc(Br)cc1CNCCC(F)(F)F.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is LKFLTHIHNWVZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2F3NO/c1-2-19-11-8(5-9(13)6-10(11)14)7-18-4-3-12(15,16)17/h5-6,18H,2-4,7H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 405.05 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63226362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).