9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide

C22H14F6N4 — CID 142223631

IUPAC9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
SMILES[H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N4/c23-21(24,25)14-7-12(8-15(10-14)22(26,27)28)11-32-18-4-2-1-3-16(18)17-9-13(20(29)31-30)5-6-19(17)32/h1-10,29-30H,11H2/b29-20-,31-30+
InChIKeyYKUOUVSXFUQESZ-PRNCLZLASA-N
MW448.37 g/mol
LogP7.24
Rot. Bonds3

About 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide

9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide (PubChem CID 142223631) has the molecular formula C22H14F6N4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide.

Molecular Properties

Compound Name9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
PubChem CID142223631
Molecular FormulaC22H14F6N4
Molecular Weight448.37 g/mol
Exact Mass448.11
IUPAC Name9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
SMILES[H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N4/c23-21(24,25)14-7-12(8-15(10-14)22(26,27)28)11-32-18-4-2-1-3-16(18)17-9-13(20(29)31-30)5-6-19(17)32/h1-10,29-30H,11H2/b29-20-,31-30+
InChIKeyYKUOUVSXFUQESZ-PRNCLZLASA-N
XLogP7.24
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-N-iminocarbazole-3-carboximidamide
CID 142911388
9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide
CID 142938444
N-imino-9-(naphthalen-1-ylmethyl)carbazole-3-carboximidamide
CID 142223642
9-[[4-(4-ethoxyphenyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
CID 163863733
(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid
CID 142938369
(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid;methanol
CID 142938368
N-hydrazinylidene-9-[[4-(1-hydroxyethenyl)phenyl]methyl]carbazole-3-carboximidamide
CID 142938962
[3,5-bis(trifluoromethyl)phenyl]-(9-ethylcarbazol-3-yl)methanone
CID 155432714
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
9-[(2-chlorophenyl)methyl]-N-hydrazinylidenecarbazole-3-carboximidamide
CID 142223725
N-iminoethanimidamide;9-[(4-methylphenyl)methyl]carbazole
CID 143165525
N'-diazenyl-9-[(2-fluorophenyl)methyl]carbazole-3-carboximidamide
CID 142911278

Frequently Asked Questions

What is the IUPAC name of 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide?
The IUPAC name of 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide (CID 142223631) is 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide.
What is the SMILES notation for 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide?
The canonical SMILES for 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide is [H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide?
The InChIKey is YKUOUVSXFUQESZ-PRNCLZLASA-N. The full InChI is InChI=1S/C22H14F6N4/c23-21(24,25)14-7-12(8-15(10-14)22(26,27)28)11-32-18-4-2-1-3-16(18)17-9-13(20(29)31-30)5-6-19(17)32/h1-10,29-30H,11H2/b29-20-,31-30+.
What are the key properties of 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide?
9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide has a molecular weight of 448.37 g/mol, XLogP of 7.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide is sourced from PubChem (CID 142223631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).