4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline

C14H21F3N2 — CID 81117539

IUPAC4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCCN(Cc1ccc(N)cc1C(F)(F)F)CC(C)C
InChIInChI=1S/C14H21F3N2/c1-4-19(8-10(2)3)9-11-5-6-12(18)7-13(11)14(15,16)17/h5-7,10H,4,8-9,18H2,1-3H3
InChIKeySYKZQODBMUUELR-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.77
Rot. Bonds5

About 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline

4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117539) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117539
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCCN(Cc1ccc(N)cc1C(F)(F)F)CC(C)C
InChIInChI=1S/C14H21F3N2/c1-4-19(8-10(2)3)9-11-5-6-12(18)7-13(11)14(15,16)17/h5-7,10H,4,8-9,18H2,1-3H3
InChIKeySYKZQODBMUUELR-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline (CID 81117539) is 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline is CCN(Cc1ccc(N)cc1C(F)(F)F)CC(C)C.
What is the InChIKey of 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is SYKZQODBMUUELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-4-19(8-10(2)3)9-11-5-6-12(18)7-13(11)14(15,16)17/h5-7,10H,4,8-9,18H2,1-3H3.
What are the key properties of 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline?
4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 274.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).