N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine

C12H16BrF2NO — CID 114165705

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-8(2)17-6-5-16-7-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeyRRWYGWAJVDPXTE-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.24
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 114165705) has the molecular formula C12H16BrF2NO and a molecular weight of 308.17 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
PubChem CID114165705
Molecular FormulaC12H16BrF2NO
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-8(2)17-6-5-16-7-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeyRRWYGWAJVDPXTE-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
CID 106263436
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114165733
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 106263862
2-(3-bromo-2,6-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106943435

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine (CID 114165705) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine is CC(C)OCCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is RRWYGWAJVDPXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO/c1-8(2)17-6-5-16-7-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 308.17 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 114165705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).