[3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium

C16H15FN3O+ — CID 147525299

IUPAC[3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium
SMILESNC=C(C=[NH2+])c1ccc(N)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FN3O/c17-13-4-1-10(2-5-13)16(21)14-7-11(3-6-15(14)20)12(8-18)9-19/h1-9,18H,19-20H2/p+1
InChIKeyKVFFQSZLKZGNOB-UHFFFAOYSA-O
MW284.31 g/mol
LogP0.77
Rot. Bonds4

About [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium

[3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium (PubChem CID 147525299) has the molecular formula C16H15FN3O+ and a molecular weight of 284.31 g/mol. Its IUPAC name is [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium.

Molecular Properties

Compound Name[3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium
PubChem CID147525299
Molecular FormulaC16H15FN3O+
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name[3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium
SMILESNC=C(C=[NH2+])c1ccc(N)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H14FN3O/c17-13-4-1-10(2-5-13)16(21)14-7-11(3-6-15(14)20)12(8-18)9-19/h1-9,18H,19-20H2/p+1
InChIKeyKVFFQSZLKZGNOB-UHFFFAOYSA-O
XLogP0.77
TPSA94.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-hydroxyphenyl)-(4-fluorophenyl)methanone
CID 105489008
(2-amino-5-fluorophenyl)-(4-bromophenyl)methanone
CID 13408104
(2-amino-5-fluorophenyl)-(4-methylphenyl)methanone
CID 13408102
(2-amino-5-fluorophenyl)-(3,5-difluorophenyl)methanone
CID 82684855
(2-amino-5-fluorophenyl)-naphthalen-2-ylmethanone
CID 82685979
(4-amino-3-pyridinyl)-(4-fluorophenyl)methanone
CID 11074797
(2-amino-5-fluorophenyl)-(4-cyclobutylphenyl)methanone
CID 116505707
(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 43161123
(2-benzoyl-4-fluorophenyl)-(4-fluorophenyl)methanone
CID 139633468
(2-amino-5-methylphenyl)-(3,5-difluorophenyl)methanone
CID 116581444
(2,3-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159951
(4-fluorophenyl)-phenylmethanone
CID 161464622

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium?
The IUPAC name of [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium (CID 147525299) is [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium.
What is the SMILES notation for [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium?
The canonical SMILES for [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium is NC=C(C=[NH2+])c1ccc(N)c(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium?
The InChIKey is KVFFQSZLKZGNOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14FN3O/c17-13-4-1-10(2-5-13)16(21)14-7-11(3-6-15(14)20)12(8-18)9-19/h1-9,18H,19-20H2/p+1.
What are the key properties of [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium?
[3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium has a molecular weight of 284.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[4-amino-3-(4-fluorobenzoyl)phenyl]prop-2-enylidene]azanium is sourced from PubChem (CID 147525299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).