2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene

C27H36F5N3 — CID 142126120

IUPAC2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene
SMILESCC.CCCNc1c(F)cc(F)cc1Cc1ccccc1N.CN.Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F2N2.C8H7F3.C2H6.CH5N/c1-2-7-20-16-12(9-13(17)10-14(16)18)8-11-5-3-4-6-15(11)19;1-6-4-2-3-5-7(6)8(9,10)11;2*1-2/h3-6,9-10,20H,2,7-8,19H2,1H3;2-5H,1H3;1-2H3;2H2,1H3
InChIKeyKEXSMWBENNUVRI-UHFFFAOYSA-N
MW497.60 g/mol
LogP7.57
Rot. Bonds5

About 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene

2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene (PubChem CID 142126120) has the molecular formula C27H36F5N3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene
PubChem CID142126120
Molecular FormulaC27H36F5N3
Molecular Weight497.60 g/mol
Exact Mass497.28
IUPAC Name2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene
SMILESCC.CCCNc1c(F)cc(F)cc1Cc1ccccc1N.CN.Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F2N2.C8H7F3.C2H6.CH5N/c1-2-7-20-16-12(9-13(17)10-14(16)18)8-11-5-3-4-6-15(11)19;1-6-4-2-3-5-7(6)8(9,10)11;2*1-2/h3-6,9-10,20H,2,7-8,19H2,1H3;2-5H,1H3;1-2H3;2H2,1H3
InChIKeyKEXSMWBENNUVRI-UHFFFAOYSA-N
XLogP7.57
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene 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

2-[[3,5-difluoro-2-(propylamino)phenyl]methyl]cyclohepten-1-amine
CID 142126478
4-fluoro-5-methyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,2-diamine
CID 103590333
2-[(2-fluorophenyl)methyl]aniline
CID 21497428
2-[(E)-1-[2-(propylamino)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]aniline
CID 142128521
4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine
CID 142127342
2-N-[2-(2,5-difluorophenyl)ethyl]-3-methylbenzene-1,2-diamine
CID 115126121
N-[(2-aminophenyl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643970
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578
2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline
CID 139627417
2-methyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 62881302
2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
N-[(2-aminophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103584865

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene (CID 142126120) is 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene is CC.CCCNc1c(F)cc(F)cc1Cc1ccccc1N.CN.Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene?
The InChIKey is KEXSMWBENNUVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2.C8H7F3.C2H6.CH5N/c1-2-7-20-16-12(9-13(17)10-14(16)18)8-11-5-3-4-6-15(11)19;1-6-4-2-3-5-7(6)8(9,10)11;2*1-2/h3-6,9-10,20H,2,7-8,19H2,1H3;2-5H,1H3;1-2H3;2H2,1H3.
What are the key properties of 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene?
2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene has a molecular weight of 497.60 g/mol, XLogP of 7.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 142126120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).