(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride

C14H15ClF3N5 — CID 137246469

IUPAC(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride
SMILESNC(N)=N/[NH+]=C/c1cccn1Cc1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C14H14F3N5.ClH/c15-14(16,17)11-5-3-10(4-6-11)9-22-7-1-2-12(22)8-20-21-13(18)19;/h1-8H,9H2,(H4,18,19,21);1H/b20-8+;
InChIKeyBXCUINRHANJQSD-MAFYXNADSA-N
MW345.76 g/mol
LogP-2.75
Rot. Bonds4

About (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride

(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride (PubChem CID 137246469) has the molecular formula C14H15ClF3N5 and a molecular weight of 345.76 g/mol. Its IUPAC name is (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride.

Molecular Properties

Compound Name(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride
PubChem CID137246469
Molecular FormulaC14H15ClF3N5
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride
SMILESNC(N)=N/[NH+]=C/c1cccn1Cc1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C14H14F3N5.ClH/c15-14(16,17)11-5-3-10(4-6-11)9-22-7-1-2-12(22)8-20-21-13(18)19;/h1-8H,9H2,(H4,18,19,21);1H/b20-8+;
InChIKeyBXCUINRHANJQSD-MAFYXNADSA-N
XLogP-2.75
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 5-2.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]ethanol
CID 79106312
2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine
CID 137246484
3,5-dihydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylideneamino]benzamide
CID 169088183
3-iodo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 79785653
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
CID 7201687
N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42797612
ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7350393
2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 116624448
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 3348537

Frequently Asked Questions

What is the IUPAC name of (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride?
The IUPAC name of (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride (CID 137246469) is (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride.
What is the SMILES notation for (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride?
The canonical SMILES for (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride is NC(N)=N/[NH+]=C/c1cccn1Cc1ccc(C(F)(F)F)cc1.[Cl-].
What is the InChIKey of (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride?
The InChIKey is BXCUINRHANJQSD-MAFYXNADSA-N. The full InChI is InChI=1S/C14H14F3N5.ClH/c15-14(16,17)11-5-3-10(4-6-11)9-22-7-1-2-12(22)8-20-21-13(18)19;/h1-8H,9H2,(H4,18,19,21);1H/b20-8+;.
What are the key properties of (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride?
(E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride has a molecular weight of 345.76 g/mol, XLogP of -2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(diaminomethylideneamino)-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methylidene]azanium chloride is sourced from PubChem (CID 137246469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).