4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol

C11H14BrF2NO — CID 106263499

IUPAC4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H14BrF2NO/c1-7(16)4-5-15-6-8-10(13)3-2-9(12)11(8)14/h2-3,7,15-16H,4-6H2,1H3
InChIKeyQGRCWMSULMGRGR-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.59
Rot. Bonds5

About 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol

4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol (PubChem CID 106263499) has the molecular formula C11H14BrF2NO and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
PubChem CID106263499
Molecular FormulaC11H14BrF2NO
Molecular Weight294.14 g/mol
Exact Mass293.02
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H14BrF2NO/c1-7(16)4-5-15-6-8-10(13)3-2-9(12)11(8)14/h2-3,7,15-16H,4-6H2,1H3
InChIKeyQGRCWMSULMGRGR-UHFFFAOYSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.59
H-Bond Donors ≤ 52
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]-3-methylsulfanylbutan-1-amine
CID 106263759
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
CID 106263436
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
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]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114165733
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 106263370

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol (CID 106263499) is 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol is CC(O)CCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol?
The InChIKey is QGRCWMSULMGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO/c1-7(16)4-5-15-6-8-10(13)3-2-9(12)11(8)14/h2-3,7,15-16H,4-6H2,1H3.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol?
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol has a molecular weight of 294.14 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 106263499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).