[2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol

C12H9BrF3NOS — CID 112556351

IUPAC[2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol
SMILESNc1ccc(C(F)(F)F)cc1C(O)c1sccc1Br
InChIInChI=1S/C12H9BrF3NOS/c13-8-3-4-19-11(8)10(18)7-5-6(12(14,15)16)1-2-9(7)17/h1-5,10,18H,17H2
InChIKeyVWXXQQSDZQZTCX-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.19
Rot. Bonds2

About [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol

[2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol (PubChem CID 112556351) has the molecular formula C12H9BrF3NOS and a molecular weight of 352.18 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol
PubChem CID112556351
Molecular FormulaC12H9BrF3NOS
Molecular Weight352.18 g/mol
Exact Mass350.95
IUPAC Name[2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol
SMILESNc1ccc(C(F)(F)F)cc1C(O)c1sccc1Br
InChIInChI=1S/C12H9BrF3NOS/c13-8-3-4-19-11(8)10(18)7-5-6(12(14,15)16)1-2-9(7)17/h1-5,10,18H,17H2
InChIKeyVWXXQQSDZQZTCX-UHFFFAOYSA-N
XLogP4.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(trifluoromethyl)phenyl]-(3-bromo-2-fluorophenyl)methanol
CID 106645175
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
[2-amino-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methanol
CID 115911656
(2-bromo-4-fluorophenyl)-(3-bromothiophen-2-yl)methanol
CID 80535969
(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methanol
CID 80535916
(3-aminophenyl)-(3-bromothiophen-2-yl)methanol
CID 106695750
(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methanol
CID 106644525
1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol
CID 115911626
(3-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanol
CID 79730854
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline
CID 81176184
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol?
The IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol (CID 112556351) is [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol.
What is the SMILES notation for [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol?
The canonical SMILES for [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol is Nc1ccc(C(F)(F)F)cc1C(O)c1sccc1Br.
What is the InChIKey of [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol?
The InChIKey is VWXXQQSDZQZTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NOS/c13-8-3-4-19-11(8)10(18)7-5-6(12(14,15)16)1-2-9(7)17/h1-5,10,18H,17H2.
What are the key properties of [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol?
[2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol has a molecular weight of 352.18 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethyl)phenyl]-(3-bromothiophen-2-yl)methanol is sourced from PubChem (CID 112556351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).