(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide

C10H14BF3NO- — CID 107737617

IUPAC(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide
SMILESCCN(C[B-](F)(F)F)c1cc(O)ccc1C
InChIInChI=1S/C10H14BF3NO/c1-3-15(7-11(12,13)14)10-6-9(16)5-4-8(10)2/h4-6,16H,3,7H2,1-2H3/q-1
InChIKeyBWFWITRVPUOVAO-UHFFFAOYSA-N
MW232.03 g/mol
LogP2.91
Rot. Bonds4

About (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide

(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide (PubChem CID 107737617) has the molecular formula C10H14BF3NO- and a molecular weight of 232.03 g/mol. Its IUPAC name is (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide
PubChem CID107737617
Molecular FormulaC10H14BF3NO-
Molecular Weight232.03 g/mol
Exact Mass232.11
IUPAC Name(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide
SMILESCCN(C[B-](F)(F)F)c1cc(O)ccc1C
InChIInChI=1S/C10H14BF3NO/c1-3-15(7-11(12,13)14)10-6-9(16)5-4-8(10)2/h4-6,16H,3,7H2,1-2H3/q-1
InChIKeyBWFWITRVPUOVAO-UHFFFAOYSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(hydroxy)amino]-4-methylphenol
CID 174961453
(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
CID 107736669
4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656
3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
CID 126824354
3-[2-(2-aminophenyl)ethyl-ethylamino]-4-methylphenol
CID 107733807
methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate
CID 107736652
5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107736645
3-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]furan-2-carboxylic acid
CID 107736634
5-chloro-N-ethyl-2-fluoro-N-(5-hydroxy-2-methylphenyl)benzamide
CID 28516961
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107737112
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 43210202
3-[bis(pyridin-2-ylmethyl)amino]-4-methylphenol
CID 22223339

Frequently Asked Questions

What is the IUPAC name of (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide?
The IUPAC name of (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide (CID 107737617) is (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide.
What is the SMILES notation for (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide?
The canonical SMILES for (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide is CCN(C[B-](F)(F)F)c1cc(O)ccc1C.
What is the InChIKey of (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide?
The InChIKey is BWFWITRVPUOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BF3NO/c1-3-15(7-11(12,13)14)10-6-9(16)5-4-8(10)2/h4-6,16H,3,7H2,1-2H3/q-1.
What are the key properties of (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide?
(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide has a molecular weight of 232.03 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide is sourced from PubChem (CID 107737617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).