N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline

C13H11BrF2N2O — CID 112581806

IUPACN-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C13H11BrF2N2O/c14-12-3-1-2-10(18-12)8-17-9-4-6-11(7-5-9)19-13(15)16/h1-7,13,17H,8H2
InChIKeyZZVGPBSMTPFNKQ-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.06
Rot. Bonds5

About N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline

N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline (PubChem CID 112581806) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline
PubChem CID112581806
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C13H11BrF2N2O/c14-12-3-1-2-10(18-12)8-17-9-4-6-11(7-5-9)19-13(15)16/h1-7,13,17H,8H2
InChIKeyZZVGPBSMTPFNKQ-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894
2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
CID 112581828
4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
CID 112581776
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693
4-methoxy-N-[[6-[(4-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 23539990
4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
CID 112581748
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 28623913
N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
CID 115938141
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]-2-methoxyacetamide
CID 115937980
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline (CID 112581806) is N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCc2cccc(Br)n2)cc1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline?
The InChIKey is ZZVGPBSMTPFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c14-12-3-1-2-10(18-12)8-17-9-4-6-11(7-5-9)19-13(15)16/h1-7,13,17H,8H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline?
N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline has a molecular weight of 329.14 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 112581806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).