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

C12H16F4N2 — CID 55006653

IUPAC4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1cc(F)ccc1N)CC(F)(F)F
InChIInChI=1S/C12H16F4N2/c1-8(2)18(7-12(14,15)16)6-9-5-10(13)3-4-11(9)17/h3-5,8H,6-7,17H2,1-2H3
InChIKeyRDUNLSFCUKOYJP-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.18
Rot. Bonds4

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

4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline (PubChem CID 55006653) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
PubChem CID55006653
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1cc(F)ccc1N)CC(F)(F)F
InChIInChI=1S/C12H16F4N2/c1-8(2)18(7-12(14,15)16)6-9-5-10(13)3-4-11(9)17/h3-5,8H,6-7,17H2,1-2H3
InChIKeyRDUNLSFCUKOYJP-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006702
N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008993
4-fluoro-2-N-methyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 62378502
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
4-fluoro-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 43443766
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981726
2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 62182979
2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
N-[[5-(ethylaminomethyl)-2-fluorophenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107454440
2-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115970192
4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982576
2-(2-aminopropyl)-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 63795748

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The IUPAC name of 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline (CID 55006653) is 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline.
What is the SMILES notation for 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The canonical SMILES for 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline is CC(C)N(Cc1cc(F)ccc1N)CC(F)(F)F.
What is the InChIKey of 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The InChIKey is RDUNLSFCUKOYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2/c1-8(2)18(7-12(14,15)16)6-9-5-10(13)3-4-11(9)17/h3-5,8H,6-7,17H2,1-2H3.
What are the key properties of 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline has a molecular weight of 264.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline is sourced from PubChem (CID 55006653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).