4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline

C16H16F3NO — CID 63052213

IUPAC4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESCC(C)Oc1ccc(NCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C16H16F3NO/c1-10(2)21-13-5-3-12(4-6-13)20-9-11-7-14(17)16(19)15(18)8-11/h3-8,10,20H,9H2,1-2H3
InChIKeyYTWKYYCSIFVGDG-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.50
Rot. Bonds5

About 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline

4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline (PubChem CID 63052213) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline
PubChem CID63052213
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESCC(C)Oc1ccc(NCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C16H16F3NO/c1-10(2)21-13-5-3-12(4-6-13)20-9-11-7-14(17)16(19)15(18)8-11/h3-8,10,20H,9H2,1-2H3
InChIKeyYTWKYYCSIFVGDG-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)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

3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
2,6-dimethyl-4-[(4-propan-2-yloxyanilino)methyl]phenol
CID 28969409
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 39455797
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
3-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 39360354
4-N,4-N-dimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]benzene-1,4-diamine
CID 63050848
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
4-fluoro-3-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050571
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891
N-methyl-4-propan-2-yloxyaniline
CID 18002910

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline (CID 63052213) is 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline is CC(C)Oc1ccc(NCc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is YTWKYYCSIFVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-10(2)21-13-5-3-12(4-6-13)20-9-11-7-14(17)16(19)15(18)8-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline?
4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 295.30 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 63052213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).