3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol

C13H14BrF2NO2 — CID 103731414

IUPAC3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
SMILESC#CCOc1ccc(Br)cc1CNCC(O)C(F)F
InChIInChI=1S/C13H14BrF2NO2/c1-2-5-19-12-4-3-10(14)6-9(12)7-17-8-11(18)13(15)16/h1,3-4,6,11,13,17-18H,5,7-8H2
InChIKeyVYVMBECPVDNGDO-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.18
Rot. Bonds7

About 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol

3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 103731414) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID103731414
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
SMILESC#CCOc1ccc(Br)cc1CNCC(O)C(F)F
InChIInChI=1S/C13H14BrF2NO2/c1-2-5-19-12-4-3-10(14)6-9(12)7-17-8-11(18)13(15)16/h1,3-4,6,11,13,17-18H,5,7-8H2
InChIKeyVYVMBECPVDNGDO-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588621
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol (CID 103731414) is 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol is C#CCOc1ccc(Br)cc1CNCC(O)C(F)F.
What is the InChIKey of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is VYVMBECPVDNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c1-2-5-19-12-4-3-10(14)6-9(12)7-17-8-11(18)13(15)16/h1,3-4,6,11,13,17-18H,5,7-8H2.
What are the key properties of 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol?
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol has a molecular weight of 334.16 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103731414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).