(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol

C8H7BrF3NO — CID 130284613

IUPAC(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
SMILESN[C@](O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO/c9-6-3-1-5(2-4-6)7(13,14)8(10,11)12/h1-4,14H,13H2/t7-/m0/s1
InChIKeyNXJOJCQQBBGKBS-ZETCQYMHSA-N
MW270.05 g/mol
LogP2.12
Rot. Bonds1

About (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol

(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol (PubChem CID 130284613) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
PubChem CID130284613
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
SMILESN[C@](O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO/c9-6-3-1-5(2-4-6)7(13,14)8(10,11)12/h1-4,14H,13H2/t7-/m0/s1
InChIKeyNXJOJCQQBBGKBS-ZETCQYMHSA-N
XLogP2.12
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol (CID 130284613) is (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol is N[C@](O)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
The InChIKey is NXJOJCQQBBGKBS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c9-6-3-1-5(2-4-6)7(13,14)8(10,11)12/h1-4,14H,13H2/t7-/m0/s1.
What are the key properties of (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol has a molecular weight of 270.05 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 130284613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).