3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol

C11H13BrF3NO3 — CID 63899803

IUPAC3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(CN)cc(Br)c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO3/c1-18-8-3-6(4-16)2-7(12)10(8)19-5-9(17)11(13,14)15/h2-3,9,17H,4-5,16H2,1H3
InChIKeyBVPLOTOGWWSLIB-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.22
Rot. Bonds5

About 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899803) has the molecular formula C11H13BrF3NO3 and a molecular weight of 344.13 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63899803
Molecular FormulaC11H13BrF3NO3
Molecular Weight344.13 g/mol
Exact Mass343.00
IUPAC Name3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(CN)cc(Br)c1OCC(O)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO3/c1-18-8-3-6(4-16)2-7(12)10(8)19-5-9(17)11(13,14)15/h2-3,9,17H,4-5,16H2,1H3
InChIKeyBVPLOTOGWWSLIB-UHFFFAOYSA-N
XLogP2.22
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899805
3-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900814
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 43622274

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol (CID 63899803) is 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol is COc1cc(CN)cc(Br)c1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BVPLOTOGWWSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3/c1-18-8-3-6(4-16)2-7(12)10(8)19-5-9(17)11(13,14)15/h2-3,9,17H,4-5,16H2,1H3.
What are the key properties of 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol?
3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 344.13 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).