1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine

C12H14BrF4NO — CID 102772439

IUPAC1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COCC(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF4NO/c1-18-5-8-2-3-9(10(13)4-8)6-19-7-12(16,17)11(14)15/h2-4,11,18H,5-7H2,1H3
InChIKeyBHWOAUYRZWYSAB-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.59
Rot. Bonds7

About 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine

1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine (PubChem CID 102772439) has the molecular formula C12H14BrF4NO and a molecular weight of 344.15 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
PubChem CID102772439
Molecular FormulaC12H14BrF4NO
Molecular Weight344.15 g/mol
Exact Mass343.02
IUPAC Name1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COCC(F)(F)C(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF4NO/c1-18-5-8-2-3-9(10(13)4-8)6-19-7-12(16,17)11(14)15/h2-4,11,18H,5-7H2,1H3
InChIKeyBHWOAUYRZWYSAB-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 102765437
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
1-[3-bromo-4-(2-cyclobutylethoxymethyl)phenyl]-N-methylmethanamine
CID 106206004
1-[3-bromo-4-[(3-chlorophenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102773716
1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
CID 102772493
1-[3-bromo-4-[(3-methoxyphenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102772273
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]cyclopropanamine
CID 102773946
1-[3-bromo-4-[(2-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772944
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine
CID 102773097
1-(3-bromo-4-fluorophenyl)-N-methyl-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
CID 103475480

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine (CID 102772439) is 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine is CNCc1ccc(COCC(F)(F)C(F)F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine?
The InChIKey is BHWOAUYRZWYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF4NO/c1-18-5-8-2-3-9(10(13)4-8)6-19-7-12(16,17)11(14)15/h2-4,11,18H,5-7H2,1H3.
What are the key properties of 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine?
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine has a molecular weight of 344.15 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 102772439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).