4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene

C22H22F3N3 — CID 143165849

IUPAC4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESCc1cccc(Cc2cccc(C(F)(F)F)c2)c1.[H]/N=C(\N)c1ccc(N)cc1
InChIInChI=1S/C15H13F3.C7H9N3/c1-11-4-2-5-12(8-11)9-13-6-3-7-14(10-13)15(16,17)18;8-6-3-1-5(2-4-6)7(9)10/h2-8,10H,9H2,1H3;1-4H,8H2,(H3,9,10)
InChIKeyATHBMUDNBPTONI-UHFFFAOYSA-N
MW385.43 g/mol
LogP5.16
Rot. Bonds3

About 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene

4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 143165849) has the molecular formula C22H22F3N3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID143165849
Molecular FormulaC22H22F3N3
Molecular Weight385.43 g/mol
Exact Mass385.18
IUPAC Name4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESCc1cccc(Cc2cccc(C(F)(F)F)c2)c1.[H]/N=C(\N)c1ccc(N)cc1
InChIInChI=1S/C15H13F3.C7H9N3/c1-11-4-2-5-12(8-11)9-13-6-3-7-14(10-13)15(16,17)18;8-6-3-1-5(2-4-6)7(9)10/h2-8,10H,9H2,1H3;1-4H,8H2,(H3,9,10)
InChIKeyATHBMUDNBPTONI-UHFFFAOYSA-N
XLogP5.16
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 2730243
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
4-aminobenzenecarboximidamide;ethane
CID 142339418
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
4-[3,5-bis(trifluoromethyl)phenyl]benzenecarboximidamide
CID 34178690
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 105092775
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
4-ethylphenol;1-methyl-3-(trifluoromethyl)benzene
CID 160700624

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene (CID 143165849) is 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene is Cc1cccc(Cc2cccc(C(F)(F)F)c2)c1.[H]/N=C(\N)c1ccc(N)cc1.
What is the InChIKey of 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is ATHBMUDNBPTONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3.C7H9N3/c1-11-4-2-5-12(8-11)9-13-6-3-7-14(10-13)15(16,17)18;8-6-3-1-5(2-4-6)7(9)10/h2-8,10H,9H2,1H3;1-4H,8H2,(H3,9,10).
What are the key properties of 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene?
4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 385.43 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 143165849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).