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

C13H14Br2F3NO — CID 106210809

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCCOc1c(Br)cc(Br)cc1CNC1(C(F)(F)F)CC1
InChIInChI=1S/C13H14Br2F3NO/c1-2-20-11-8(5-9(14)6-10(11)15)7-19-12(3-4-12)13(16,17)18/h5-6,19H,2-4,7H2,1H3
InChIKeyMQFAWLVHMONDOF-UHFFFAOYSA-N
MW417.06 g/mol
LogP4.79
Rot. Bonds5

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

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine (PubChem CID 106210809) has the molecular formula C13H14Br2F3NO and a molecular weight of 417.06 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
PubChem CID106210809
Molecular FormulaC13H14Br2F3NO
Molecular Weight417.06 g/mol
Exact Mass414.94
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCCOc1c(Br)cc(Br)cc1CNC1(C(F)(F)F)CC1
InChIInChI=1S/C13H14Br2F3NO/c1-2-20-11-8(5-9(14)6-10(11)15)7-19-12(3-4-12)13(16,17)18/h5-6,19H,2-4,7H2,1H3
InChIKeyMQFAWLVHMONDOF-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
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CID 63226362
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331469
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82710582
5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline
CID 43777548

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine (CID 106210809) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine is CCOc1c(Br)cc(Br)cc1CNC1(C(F)(F)F)CC1.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The InChIKey is MQFAWLVHMONDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F3NO/c1-2-20-11-8(5-9(14)6-10(11)15)7-19-12(3-4-12)13(16,17)18/h5-6,19H,2-4,7H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine has a molecular weight of 417.06 g/mol, XLogP of 4.79, 5 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]-1-(trifluoromethyl)cyclopropan-1-amine is sourced from PubChem (CID 106210809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).