N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline

C16H17F3N2 — CID 59231000

IUPACN-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline
SMILESCc1c(NCc2ccc(N)cc2)ccc(C(F)(F)F)c1C
InChIInChI=1S/C16H17F3N2/c1-10-11(2)15(8-7-14(10)16(17,18)19)21-9-12-3-5-13(20)6-4-12/h3-8,21H,9,20H2,1-2H3
InChIKeyTXNROHHYCZBHOF-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.52
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline

N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline (PubChem CID 59231000) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline
PubChem CID59231000
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC NameN-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline
SMILESCc1c(NCc2ccc(N)cc2)ccc(C(F)(F)F)c1C
InChIInChI=1S/C16H17F3N2/c1-10-11(2)15(8-7-14(10)16(17,18)19)21-9-12-3-5-13(20)6-4-12/h3-8,21H,9,20H2,1-2H3
InChIKeyTXNROHHYCZBHOF-UHFFFAOYSA-N
XLogP4.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline (CID 59231000) is N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline is Cc1c(NCc2ccc(N)cc2)ccc(C(F)(F)F)c1C.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline?
The InChIKey is TXNROHHYCZBHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-10-11(2)15(8-7-14(10)16(17,18)19)21-9-12-3-5-13(20)6-4-12/h3-8,21H,9,20H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline?
N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline has a molecular weight of 294.32 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2,3-dimethyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 59231000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).