(2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene

C34H49ClF3N3 — CID 142125940

IUPAC(2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene
SMILESC=C/C(=N\C)NCc1ccccc1C(F)(F)F.CC.CCCCC.Cc1ccccc1C.NCc1ccccc1Cl
InChIInChI=1S/C12H13F3N2.C8H10.C7H8ClN.C5H12.C2H6/c1-3-11(16-2)17-8-9-6-4-5-7-10(9)12(13,14)15;1-7-5-3-4-6-8(7)2;8-7-4-2-1-3-6(7)5-9;1-3-5-4-2;1-2/h3-7H,1,8H2,2H3,(H,16,17);3-6H,1-2H3;1-4H,5,9H2;3-5H2,1-2H3;1-2H3
InChIKeyNIUJTPARZWNRFG-UHFFFAOYSA-N
MW592.23 g/mol
LogP10.33
Rot. Bonds6

About (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene

(2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene (PubChem CID 142125940) has the molecular formula C34H49ClF3N3 and a molecular weight of 592.23 g/mol. Its IUPAC name is (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene.

Molecular Properties

Compound Name(2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene
PubChem CID142125940
Molecular FormulaC34H49ClF3N3
Molecular Weight592.23 g/mol
Exact Mass591.36
IUPAC Name(2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene
SMILESC=C/C(=N\C)NCc1ccccc1C(F)(F)F.CC.CCCCC.Cc1ccccc1C.NCc1ccccc1Cl
InChIInChI=1S/C12H13F3N2.C8H10.C7H8ClN.C5H12.C2H6/c1-3-11(16-2)17-8-9-6-4-5-7-10(9)12(13,14)15;1-7-5-3-4-6-8(7)2;8-7-4-2-1-3-6(7)5-9;1-3-5-4-2;1-2/h3-7H,1,8H2,2H3,(H,16,17);3-6H,1-2H3;1-4H,5,9H2;3-5H2,1-2H3;1-2H3
InChIKeyNIUJTPARZWNRFG-UHFFFAOYSA-N
XLogP10.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.23
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-2-[2-(2-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388794
(4R,5S)-2-[(2-chlorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44389006
(4S,5R)-2-[2-(2-chlorophenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 59655474
2-[2-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]-4,5-dihydro-1H-imidazole
CID 59715234
(4R,5S)-2-[2-(2-chlorophenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 68566218
2-[2-(2-chlorophenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 68566220
(4S,5R)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68566916
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68566918
2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68566921
(4S,5R)-2-[(2-chlorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568063
(4S,5R)-2-[2-(2-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568664
(4R,5S)-2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68569407

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene?
The IUPAC name of (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene (CID 142125940) is (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene.
What is the SMILES notation for (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene?
The canonical SMILES for (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene is C=C/C(=N\C)NCc1ccccc1C(F)(F)F.CC.CCCCC.Cc1ccccc1C.NCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene?
The InChIKey is NIUJTPARZWNRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2.C8H10.C7H8ClN.C5H12.C2H6/c1-3-11(16-2)17-8-9-6-4-5-7-10(9)12(13,14)15;1-7-5-3-4-6-8(7)2;8-7-4-2-1-3-6(7)5-9;1-3-5-4-2;1-2/h3-7H,1,8H2,2H3,(H,16,17);3-6H,1-2H3;1-4H,5,9H2;3-5H2,1-2H3;1-2H3.
What are the key properties of (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene?
(2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene has a molecular weight of 592.23 g/mol, XLogP of 10.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methanamine;ethane;N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide;pentane;1,2-xylene is sourced from PubChem (CID 142125940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).