N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

C13H16BrF4NO — CID 106289926

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCC(F)(F)C(F)F
InChIInChI=1S/C13H16BrF4NO/c1-2-5-20-11-4-3-10(14)6-9(11)7-19-8-13(17,18)12(15)16/h3-4,6,12,19H,2,5,7-8H2,1H3
InChIKeyMDGBVELGFAINOP-UHFFFAOYSA-N
MW358.17 g/mol
LogP4.23
Rot. Bonds8

About N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 106289926) has the molecular formula C13H16BrF4NO and a molecular weight of 358.17 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID106289926
Molecular FormulaC13H16BrF4NO
Molecular Weight358.17 g/mol
Exact Mass357.04
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCC(F)(F)C(F)F
InChIInChI=1S/C13H16BrF4NO/c1-2-5-20-11-4-3-10(14)6-9(11)7-19-8-13(17,18)12(15)16/h3-4,6,12,19H,2,5,7-8H2,1H3
InChIKeyMDGBVELGFAINOP-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427185
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(4-bromo-2-chlorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529394
5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
CID 106293884
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (CID 106289926) is N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is CCCOc1ccc(Br)cc1CNCC(F)(F)C(F)F.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is MDGBVELGFAINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF4NO/c1-2-5-20-11-4-3-10(14)6-9(11)7-19-8-13(17,18)12(15)16/h3-4,6,12,19H,2,5,7-8H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 358.17 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 106289926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).