amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol

C8H9F4NO — CID 174313944

IUPACamino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESNC(O)C1C=C(F)C=C(C(F)(F)F)C1
InChIInChI=1S/C8H9F4NO/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h2-4,7,14H,1,13H2
InChIKeyDHJWWLYTKCLELW-UHFFFAOYSA-N
MW211.16 g/mol
LogP1.63
Rot. Bonds1

About amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol

amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol (PubChem CID 174313944) has the molecular formula C8H9F4NO and a molecular weight of 211.16 g/mol. Its IUPAC name is amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Nameamino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol
PubChem CID174313944
Molecular FormulaC8H9F4NO
Molecular Weight211.16 g/mol
Exact Mass211.06
IUPAC Nameamino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESNC(O)C1C=C(F)C=C(C(F)(F)F)C1
InChIInChI=1S/C8H9F4NO/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h2-4,7,14H,1,13H2
InChIKeyDHJWWLYTKCLELW-UHFFFAOYSA-N
XLogP1.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 51.63
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 amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol (CID 174313944) is amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol is NC(O)C1C=C(F)C=C(C(F)(F)F)C1.
What is the InChIKey of amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is DHJWWLYTKCLELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h2-4,7,14H,1,13H2.
What are the key properties of amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol?
amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 211.16 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 174313944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).