[5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol

C13H12ClFN2O2 — CID 86591124

IUPAC[5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol
SMILESCOC1=CC=C(Nc2cc(Cl)ncc2F)CC1=CO
InChIInChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-3,5-7,18H,4H2,1H3,(H,16,17)
InChIKeyLWSSRZAJJGZYGA-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.55
Rot. Bonds3

About [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol

[5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol (PubChem CID 86591124) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol.

Molecular Properties

Compound Name[5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol
PubChem CID86591124
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name[5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol
SMILESCOC1=CC=C(Nc2cc(Cl)ncc2F)CC1=CO
InChIInChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-3,5-7,18H,4H2,1H3,(H,16,17)
InChIKeyLWSSRZAJJGZYGA-UHFFFAOYSA-N
XLogP3.55
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-Chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol
CID 87138211
2-chloro-3-[(E)-2-ethoxyethenyl]-N-(3,3,3-trifluoropropyl)pyridin-4-amine
CID 146288434
(2Z,4E)-N-[(4,6-dichloro-3-pyridinyl)methyl]-1,3-difluoro-4,6-dimethoxyhepta-2,4,6-trien-2-amine
CID 146428416
2-chloro-3-(2-ethoxyethenyl)-N-(3,3,3-trifluoropropyl)pyridin-4-amine
CID 159551867
3-[(2-Chloro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103756566
3-[(2-Chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858441
3-[(2-Chloro-4-pyridinyl)amino]-1,1-difluoropropan-2-ol
CID 105648397
2-chloro-5-[(E)-2-ethoxyvinyl]pyridin-4-amine
CID 57799342
2-Chloro-5-(2-ethoxyethenyl)pyridin-4-amine
CID 76608703
cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate
CID 168979760
1-(2-chloro-5-methyl-4-pyridinyl)-6-methyl-2H-pyridine-2,4-diol
CID 169962926
2-Chloropyridin-4-amine;2-ethoxyethanol
CID 174976319

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
The IUPAC name of [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol (CID 86591124) is [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol.
What is the SMILES notation for [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
The canonical SMILES for [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol is COC1=CC=C(Nc2cc(Cl)ncc2F)CC1=CO.
What is the InChIKey of [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
The InChIKey is LWSSRZAJJGZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-3,5-7,18H,4H2,1H3,(H,16,17).
What are the key properties of [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
[5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol has a molecular weight of 282.70 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-5-fluoro-4-pyridinyl)amino]-2-methoxycyclohexa-2,4-dien-1-ylidene]methanol is sourced from PubChem (CID 86591124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).