trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide

C14H14BF3N- — CID 86767277

IUPACtrifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide
SMILESCc1ccc(NCc2cccc([B-](F)(F)F)c2)cc1
InChIInChI=1S/C14H14BF3N/c1-11-5-7-14(8-6-11)19-10-12-3-2-4-13(9-12)15(16,17)18/h2-9,19H,10H2,1H3/q-1
InChIKeyHGQWDBDKUAEMKP-UHFFFAOYSA-N
MW264.08 g/mol
LogP3.66
Rot. Bonds4

About trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide

trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide (PubChem CID 86767277) has the molecular formula C14H14BF3N- and a molecular weight of 264.08 g/mol. Its IUPAC name is trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide
PubChem CID86767277
Molecular FormulaC14H14BF3N-
Molecular Weight264.08 g/mol
Exact Mass264.12
IUPAC Nametrifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide
SMILESCc1ccc(NCc2cccc([B-](F)(F)F)c2)cc1
InChIInChI=1S/C14H14BF3N/c1-11-5-7-14(8-6-11)19-10-12-3-2-4-13(9-12)15(16,17)18/h2-9,19H,10H2,1H3/q-1
InChIKeyHGQWDBDKUAEMKP-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
N-benzyl-4-methylaniline;methane;phenylmethanamine;1,4-xylene
CID 157155590
2-fluoro-4-[[3-(4-methylphenyl)phenyl]methylamino]benzamide
CID 100629563
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
4-methyl-N-[4-[(3-methylphenyl)methylamino]phenyl]benzamide
CID 112982081
4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
CID 131399044
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
2,6-dimethyl-4-[(4-methylanilino)methyl]phenol
CID 28932362
N-benzyl-4-methylaniline;1-bromo-4-methylbenzene;phenylmethanamine
CID 158372976

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide?
The IUPAC name of trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide (CID 86767277) is trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide.
What is the SMILES notation for trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide?
The canonical SMILES for trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide is Cc1ccc(NCc2cccc([B-](F)(F)F)c2)cc1.
What is the InChIKey of trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide?
The InChIKey is HGQWDBDKUAEMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BF3N/c1-11-5-7-14(8-6-11)19-10-12-3-2-4-13(9-12)15(16,17)18/h2-9,19H,10H2,1H3/q-1.
What are the key properties of trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide?
trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide has a molecular weight of 264.08 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[(4-methylanilino)methyl]phenyl]boranuide is sourced from PubChem (CID 86767277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).