3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol

C9H7BrF5NO — CID 106943453

IUPAC3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(c1c(F)ccc(Br)c1F)C(F)(F)F
InChIInChI=1S/C9H7BrF5NO/c10-4-1-2-5(11)6(7(4)12)8(17,3-16)9(13,14)15/h1-2,17H,3,16H2
InChIKeySCTLRRLVHWTZLL-UHFFFAOYSA-N
MW320.06 g/mol
LogP2.44
Rot. Bonds2

About 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 106943453) has the molecular formula C9H7BrF5NO and a molecular weight of 320.06 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID106943453
Molecular FormulaC9H7BrF5NO
Molecular Weight320.06 g/mol
Exact Mass318.96
IUPAC Name3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(c1c(F)ccc(Br)c1F)C(F)(F)F
InChIInChI=1S/C9H7BrF5NO/c10-4-1-2-5(11)6(7(4)12)8(17,3-16)9(13,14)15/h1-2,17H,3,16H2
InChIKeySCTLRRLVHWTZLL-UHFFFAOYSA-N
XLogP2.44
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol
CID 63081377
2-(3-bromo-2,6-difluorophenyl)-2-fluoro-2-phenylethanamine
CID 106943960
4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
CID 106941520
4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine
CID 106943969
3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 47002646
2-(3-bromo-2,6-difluorophenyl)-1-(ethylamino)propan-2-ol
CID 106943818
1-(3-bromo-2,6-difluorophenyl)-1-(4-fluorophenyl)ethanol
CID 106941187
3-(3-bromo-2,6-difluorophenyl)-2-methylpentan-3-amine
CID 106941584
2-(3-bromo-2,6-difluorophenyl)-3-methylpentan-2-amine
CID 106941583
3-amino-1,1,1-trifluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-ol
CID 107290047
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)-2-methylpropan-1-ol
CID 106272229
1-amino-2-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 82819317

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol (CID 106943453) is 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol is NCC(O)(c1c(F)ccc(Br)c1F)C(F)(F)F.
What is the InChIKey of 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is SCTLRRLVHWTZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF5NO/c10-4-1-2-5(11)6(7(4)12)8(17,3-16)9(13,14)15/h1-2,17H,3,16H2.
What are the key properties of 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 320.06 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 106943453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).