1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone

C11H13F3N2O2 — CID 114092979

IUPAC1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCC(O)C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2O2/c1-6(17)8-3-2-7(4-9(8)15)16-5-10(18)11(12,13)14/h2-4,10,16,18H,5,15H2,1H3
InChIKeyOCVFBFCHPCBBBM-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone

1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone (PubChem CID 114092979) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
PubChem CID114092979
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCC(O)C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2O2/c1-6(17)8-3-2-7(4-9(8)15)16-5-10(18)11(12,13)14/h2-4,10,16,18H,5,15H2,1H3
InChIKeyOCVFBFCHPCBBBM-UHFFFAOYSA-N
XLogP1.81
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone
CID 104528980
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
ethyl 2-(4-acetyl-3-aminoanilino)acetate
CID 104528454
1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone
CID 106414616
1-[2-amino-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]phenyl]ethanone
CID 105057753
1-[2-amino-4-[(2,5-difluorophenyl)methylamino]phenyl]ethanone
CID 104528863

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone (CID 114092979) is 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone is CC(=O)c1ccc(NCC(O)C(F)(F)F)cc1N.
What is the InChIKey of 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone?
The InChIKey is OCVFBFCHPCBBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-6(17)8-3-2-7(4-9(8)15)16-5-10(18)11(12,13)14/h2-4,10,16,18H,5,15H2,1H3.
What are the key properties of 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone?
1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone has a molecular weight of 262.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone is sourced from PubChem (CID 114092979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).