4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol

C14H19F3N2O2 — CID 114947569

IUPAC4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H19F3N2O2/c1-19(9-13(20)4-6-21-7-5-13)12-3-2-10(8-11(12)18)14(15,16)17/h2-3,8,20H,4-7,9,18H2,1H3
InChIKeyPJGQJZQRCMHYOI-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.27
Rot. Bonds3

About 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol

4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol (PubChem CID 114947569) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
PubChem CID114947569
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H19F3N2O2/c1-19(9-13(20)4-6-21-7-5-13)12-3-2-10(8-11(12)18)14(15,16)17/h2-3,8,20H,4-7,9,18H2,1H3
InChIKeyPJGQJZQRCMHYOI-UHFFFAOYSA-N
XLogP2.27
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol (CID 114947569) is 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol is CN(CC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol?
The InChIKey is PJGQJZQRCMHYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-19(9-13(20)4-6-21-7-5-13)12-3-2-10(8-11(12)18)14(15,16)17/h2-3,8,20H,4-7,9,18H2,1H3.
What are the key properties of 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol?
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol has a molecular weight of 304.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol is sourced from PubChem (CID 114947569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).