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

C14H19F3N2O2 — CID 114947800

IUPAC4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-19(9-13(20)4-6-21-7-5-13)12-3-2-10(18)8-11(12)14(15,16)17/h2-3,8,20H,4-7,9,18H2,1H3
InChIKeyVRECABKODRDSEN-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.27
Rot. Bonds3

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

4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol (PubChem CID 114947800) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
PubChem CID114947800
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-19(9-13(20)4-6-21-7-5-13)12-3-2-10(18)8-11(12)14(15,16)17/h2-3,8,20H,4-7,9,18H2,1H3
InChIKeyVRECABKODRDSEN-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
1-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]cyclopentan-1-ol
CID 114947310
4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985516
4-[[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985498
2-[4-amino-N-methyl-2-(trifluoromethyl)anilino]acetic acid
CID 62255633
4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 103553535
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
CID 114947704
4-[[4-(ethylaminomethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950674

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol (CID 114947800) is 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol is CN(CC1(O)CCOCC1)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol?
The InChIKey is VRECABKODRDSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-19(9-13(20)4-6-21-7-5-13)12-3-2-10(18)8-11(12)14(15,16)17/h2-3,8,20H,4-7,9,18H2,1H3.
What are the key properties of 4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol?
4-[[4-amino-N-methyl-2-(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-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol is sourced from PubChem (CID 114947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).