4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline

C12H16ClF3N2 — CID 55006702

IUPAC4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1cc(N)ccc1Cl)CC(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-8(2)18(7-12(14,15)16)6-9-5-10(17)3-4-11(9)13/h3-5,8H,6-7,17H2,1-2H3
InChIKeyPEWGZEHBNOJRGP-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline

4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline (PubChem CID 55006702) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
PubChem CID55006702
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1cc(N)ccc1Cl)CC(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-8(2)18(7-12(14,15)16)6-9-5-10(17)3-4-11(9)13/h3-5,8H,6-7,17H2,1-2H3
InChIKeyPEWGZEHBNOJRGP-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.69
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-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The IUPAC name of 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline (CID 55006702) is 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline is CC(C)N(Cc1cc(N)ccc1Cl)CC(F)(F)F.
What is the InChIKey of 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The InChIKey is PEWGZEHBNOJRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-8(2)18(7-12(14,15)16)6-9-5-10(17)3-4-11(9)13/h3-5,8H,6-7,17H2,1-2H3.
What are the key properties of 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline has a molecular weight of 280.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline is sourced from PubChem (CID 55006702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).