4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol

C10H12F3NO2 — CID 63226391

IUPAC4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCCC(F)(F)F)cc1O
InChIInChI=1S/C10H12F3NO2/c11-10(12,13)3-4-14-6-7-1-2-8(15)9(16)5-7/h1-2,5,14-16H,3-4,6H2
InChIKeyFLTXHSASHVEOGW-UHFFFAOYSA-N
MW235.20 g/mol
LogP2.14
Rot. Bonds4

About 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol

4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol (PubChem CID 63226391) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
PubChem CID63226391
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCCC(F)(F)F)cc1O
InChIInChI=1S/C10H12F3NO2/c11-10(12,13)3-4-14-6-7-1-2-8(15)9(16)5-7/h1-2,5,14-16H,3-4,6H2
InChIKeyFLTXHSASHVEOGW-UHFFFAOYSA-N
XLogP2.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 65025247
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol (CID 63226391) is 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol is Oc1ccc(CNCCC(F)(F)F)cc1O.
What is the InChIKey of 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol?
The InChIKey is FLTXHSASHVEOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c11-10(12,13)3-4-14-6-7-1-2-8(15)9(16)5-7/h1-2,5,14-16H,3-4,6H2.
What are the key properties of 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol?
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol has a molecular weight of 235.20 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 63226391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).