[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride

C9H7ClF6N2 — CID 2736101

IUPAC[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
SMILESNC(=[NH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C9H6F6N2.ClH/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H3,16,17);1H
InChIKeyGOCQSQHVIVLYOG-UHFFFAOYSA-N
MW292.61 g/mol
LogP-1.81
Rot. Bonds1

About [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride

[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride (PubChem CID 2736101) has the molecular formula C9H7ClF6N2 and a molecular weight of 292.61 g/mol. Its IUPAC name is [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
PubChem CID2736101
Molecular FormulaC9H7ClF6N2
Molecular Weight292.61 g/mol
Exact Mass292.02
IUPAC Name[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
SMILESNC(=[NH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C9H6F6N2.ClH/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H3,16,17);1H
InChIKeyGOCQSQHVIVLYOG-UHFFFAOYSA-N
XLogP-1.81
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.61
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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

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bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
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copper bis(3,5-bis(trifluoromethyl)benzoate)
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1-[3,5-bis(trifluoromethyl)phenyl]prop-1-en-1-ol
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sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
CID 2743161
3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
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CID 22138000
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CID 7796154

Frequently Asked Questions

What is the IUPAC name of [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride?
The IUPAC name of [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride (CID 2736101) is [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride is NC(=[NH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride?
The InChIKey is GOCQSQHVIVLYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2.ClH/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H3,16,17);1H.
What are the key properties of [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride?
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride has a molecular weight of 292.61 g/mol, XLogP of -1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride is sourced from PubChem (CID 2736101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).