[3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine

C14H17ClFN3 — CID 91217691

IUPAC[3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine
SMILES[H]/N=C1\C(C)C=C(c2cc(F)ccc2Cl)C(CN)N1C
InChIInChI=1S/C14H17ClFN3/c1-8-5-11(13(7-17)19(2)14(8)18)10-6-9(16)3-4-12(10)15/h3-6,8,13,18H,7,17H2,1-2H3/b18-14+
InChIKeyQTLIVCMRKDDSGA-NBVRZTHBSA-N
MW281.76 g/mol
LogP2.75
Rot. Bonds2

About [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine

[3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine (PubChem CID 91217691) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine.

Molecular Properties

Compound Name[3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine
PubChem CID91217691
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name[3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine
SMILES[H]/N=C1\C(C)C=C(c2cc(F)ccc2Cl)C(CN)N1C
InChIInChI=1S/C14H17ClFN3/c1-8-5-11(13(7-17)19(2)14(8)18)10-6-9(16)3-4-12(10)15/h3-6,8,13,18H,7,17H2,1-2H3/b18-14+
InChIKeyQTLIVCMRKDDSGA-NBVRZTHBSA-N
XLogP2.75
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine?
The IUPAC name of [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine (CID 91217691) is [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine.
What is the SMILES notation for [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine?
The canonical SMILES for [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine is [H]/N=C1\C(C)C=C(c2cc(F)ccc2Cl)C(CN)N1C.
What is the InChIKey of [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine?
The InChIKey is QTLIVCMRKDDSGA-NBVRZTHBSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-8-5-11(13(7-17)19(2)14(8)18)10-6-9(16)3-4-12(10)15/h3-6,8,13,18H,7,17H2,1-2H3/b18-14+.
What are the key properties of [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine?
[3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine has a molecular weight of 281.76 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine is sourced from PubChem (CID 91217691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).