1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine

C9H10BrF2NO — CID 117419019

IUPAC1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine
SMILESCONCc1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C9H10BrF2NO/c1-14-13-5-6-2-3-7(9(11)12)8(10)4-6/h2-4,9,13H,5H2,1H3
InChIKeyIHKMYECSVNGBEA-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.04
Rot. Bonds4

About 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine

1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine (PubChem CID 117419019) has the molecular formula C9H10BrF2NO and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine
PubChem CID117419019
Molecular FormulaC9H10BrF2NO
Molecular Weight266.09 g/mol
Exact Mass264.99
IUPAC Name1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine
SMILESCONCc1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C9H10BrF2NO/c1-14-13-5-6-2-3-7(9(11)12)8(10)4-6/h2-4,9,13H,5H2,1H3
InChIKeyIHKMYECSVNGBEA-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-propan-2-ylphenyl)-N-methoxymethanamine
CID 117398541
1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine
CID 117461462
1-[4-(difluoromethyl)phenyl]-N-methoxymethanamine
CID 82706582
1-(3-bromo-4,5-difluorophenyl)-N-methoxymethanamine
CID 117383021
1-(3-bromo-4-cyclohexylphenyl)-N-methoxymethanamine
CID 117480345
3-[3-bromo-4-(difluoromethyl)phenyl]propan-1-ol
CID 117416464
3-[3-bromo-4-(difluoromethyl)phenyl]propanal
CID 117411661
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117460986
1-[4-(3,3-difluoropropyl)phenyl]-N-methoxymethanamine
CID 117306564
1-(4-butan-2-yl-3-chlorophenyl)-N-methoxymethanamine
CID 117327954
N-methoxy-1-(3-phenyl-4-propan-2-ylphenyl)methanamine
CID 117391754
2-bromo-1-(difluoromethyl)-4-(2-methoxyethoxy)benzene
CID 154815121

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine?
The IUPAC name of 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine (CID 117419019) is 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine.
What is the SMILES notation for 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine?
The canonical SMILES for 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine is CONCc1ccc(C(F)F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine?
The InChIKey is IHKMYECSVNGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO/c1-14-13-5-6-2-3-7(9(11)12)8(10)4-6/h2-4,9,13H,5H2,1H3.
What are the key properties of 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine?
1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine has a molecular weight of 266.09 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine is sourced from PubChem (CID 117419019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).