4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine

C26H40F4N4 — CID 142127342

IUPAC4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine
SMILESCCCCC.CN.Cc1ccc(F)cc1CC1=C(N)CNC1.NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15FN2.C8H8F3N.C5H12.CH5N/c1-8-2-3-11(13)5-9(8)4-10-6-15-7-12(10)14;9-8(10,11)7-4-2-1-3-6(7)5-12;1-3-5-4-2;1-2/h2-3,5,15H,4,6-7,14H2,1H3;1-4H,5,12H2;3-5H2,1-2H3;2H2,1H3
InChIKeyHDRGOFQLCQHAGO-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.43
Rot. Bonds5

About 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine

4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine (PubChem CID 142127342) has the molecular formula C26H40F4N4 and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine
PubChem CID142127342
Molecular FormulaC26H40F4N4
Molecular Weight484.63 g/mol
Exact Mass484.32
IUPAC Name4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine
SMILESCCCCC.CN.Cc1ccc(F)cc1CC1=C(N)CNC1.NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15FN2.C8H8F3N.C5H12.CH5N/c1-8-2-3-11(13)5-9(8)4-10-6-15-7-12(10)14;9-8(10,11)7-4-2-1-3-6(7)5-12;1-3-5-4-2;1-2/h2-3,5,15H,4,6-7,14H2,1H3;1-4H,5,12H2;3-5H2,1-2H3;2H2,1H3
InChIKeyHDRGOFQLCQHAGO-UHFFFAOYSA-N
XLogP5.43
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-aminophenyl)methyl]-4,6-difluoro-N-propylaniline;ethane;methanamine;1-methyl-2-(trifluoromethyl)benzene
CID 142126120
[5-fluoro-2-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
CID 81333163
2-[(5-fluoro-2-methylphenyl)methyl]-4,5-dihydro-1H-imidazole
CID 58951723
1-(4-fluoro-2-methylphenyl)-1-phenylbutan-1-amine
CID 62789738
2-[2-(2-aminoethoxy)ethoxy]ethanamine;[2-(trifluoromethyl)phenyl]methanamine
CID 70118459
N-[(5-fluoro-2-methylphenyl)methyl]-N-methylazetidin-3-amine
CID 105372573
N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
CID 142126193
1,3-dimethyl-2-[3-[2-(trifluoromethyl)phenyl]propyl]benzene
CID 54377530
4-fluoro-5-methyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,2-diamine
CID 103590333
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
CID 113356259
[2-[2-(3-fluorophenyl)propan-2-yl]phenyl]methanamine
CID 151790287
4-fluoro-2-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 43443841

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine (CID 142127342) is 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine is CCCCC.CN.Cc1ccc(F)cc1CC1=C(N)CNC1.NCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is HDRGOFQLCQHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2.C8H8F3N.C5H12.CH5N/c1-8-2-3-11(13)5-9(8)4-10-6-15-7-12(10)14;9-8(10,11)7-4-2-1-3-6(7)5-12;1-3-5-4-2;1-2/h2-3,5,15H,4,6-7,14H2,1H3;1-4H,5,12H2;3-5H2,1-2H3;2H2,1H3.
What are the key properties of 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine?
4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 484.63 g/mol, XLogP of 5.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylphenyl)methyl]-2,5-dihydro-1H-pyrrol-3-amine;methanamine;pentane;[2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 142127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).