[2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium

C13H12ClFN3O+ — CID 171644791

IUPAC[2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium
SMILESNc1cc(OCc2ccc(F)cn2)c(Cl)cc1C=[NH2+]
InChIInChI=1S/C13H11ClFN3O/c14-11-3-8(5-16)12(17)4-13(11)19-7-10-2-1-9(15)6-18-10/h1-6,16H,7,17H2/p+1
InChIKeyJJRNQRDCCXTCRM-UHFFFAOYSA-O
MW280.71 g/mol
LogP1.21
Rot. Bonds4

About [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium

[2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium (PubChem CID 171644791) has the molecular formula C13H12ClFN3O+ and a molecular weight of 280.71 g/mol. Its IUPAC name is [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium
PubChem CID171644791
Molecular FormulaC13H12ClFN3O+
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name[2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium
SMILESNc1cc(OCc2ccc(F)cn2)c(Cl)cc1C=[NH2+]
InChIInChI=1S/C13H11ClFN3O/c14-11-3-8(5-16)12(17)4-13(11)19-7-10-2-1-9(15)6-18-10/h1-6,16H,7,17H2/p+1
InChIKeyJJRNQRDCCXTCRM-UHFFFAOYSA-O
XLogP1.21
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[(2-amino-1,3-oxazol-4-yl)methoxy]-5-fluorophenyl]methylideneazanium
CID 171644766
5-fluoro-2-[(2-fluorophenoxy)methyl]pyridine
CID 123573054
2-[6-[(2-chloro-4-fluorophenoxy)methyl]-3-pyridinyl]-5-(1-fluoroethyl)-1,3,4-oxadiazole
CID 170284032
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate
CID 121415093
2,5-dichloro-4-(pyridin-2-ylmethoxy)benzaldehyde
CID 140945172
2-[(3-bromo-4-fluorophenoxy)methyl]-5-fluoropyridine
CID 163255149
[2-amino-5-cyano-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methylideneazanium
CID 171644745
[2-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656480
4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
CID 139226452
4-[(2-chloro-4-fluorophenoxy)methyl]pyridin-2-amine
CID 62465698
5-chloro-2-fluoro-4-[(3-fluorophenyl)methoxy]aniline
CID 146470006
[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methanamine
CID 102615201

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium?
The IUPAC name of [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium (CID 171644791) is [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium.
What is the SMILES notation for [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium?
The canonical SMILES for [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium is Nc1cc(OCc2ccc(F)cn2)c(Cl)cc1C=[NH2+].
What is the InChIKey of [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium?
The InChIKey is JJRNQRDCCXTCRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11ClFN3O/c14-11-3-8(5-16)12(17)4-13(11)19-7-10-2-1-9(15)6-18-10/h1-6,16H,7,17H2/p+1.
What are the key properties of [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium?
[2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium has a molecular weight of 280.71 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-chloro-4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methylideneazanium is sourced from PubChem (CID 171644791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).