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

C8H7BrF3NO — CID 123569590

IUPAC1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
SMILESNC(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
InChIKeyNXJOJCQQBBGKBS-UHFFFAOYSA-N
MW270.05 g/mol
LogP2.12
Rot. Bonds1

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

1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol (PubChem CID 123569590) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
PubChem CID123569590
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
SMILESNC(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
InChIKeyNXJOJCQQBBGKBS-UHFFFAOYSA-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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Related Compounds

alpha-(Trifluoromethyl)-alpha-methoxy-4-bromobenzenemethanamine
CID 58611142
(2R)-3-azido-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol
CID 102044510
alpha-(Trifluoromethyl)-alpha-methoxy-3-bromobenzenemethanamine
CID 58611144
1-(4-Bromophenyl)-1-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 69557938
1-(4-Bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol
CID 87794943
1-Amino-2,2-difluoro-1-phenylethanol
CID 89781656
1-Bromo-1-(4-bromophenyl)-2,2-difluoroethanol
CID 91016892
Amino-(4-bromo-2-fluorophenyl)methanol
CID 91107044
(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
CID 130284613
1-(3-Bromo-4-methylphenyl)-2,2,2-trifluoro-1-isocyanoethanol
CID 141672522
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687593

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol (CID 123569590) is 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol is NC(O)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
The InChIKey is NXJOJCQQBBGKBS-UHFFFAOYSA-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.
What are the key properties of 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol?
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 1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 123569590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).