[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone

C15H18F2N4O2 — CID 165404002

IUPAC[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone
SMILESNC(N)=C/C=C(\N)c1cc(C(=O)N2CCOCC2)cc(F)c1F
InChIInChI=1S/C15H18F2N4O2/c16-11-8-9(15(22)21-3-5-23-6-4-21)7-10(14(11)17)12(18)1-2-13(19)20/h1-2,7-8H,3-6,18-20H2/b12-1-
InChIKeyXDTPXKNTHOOLQN-VIJZIMQTSA-N
MW324.33 g/mol
LogP0.50
Rot. Bonds3

About [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone

[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 165404002) has the molecular formula C15H18F2N4O2 and a molecular weight of 324.33 g/mol. Its IUPAC name is [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone
PubChem CID165404002
Molecular FormulaC15H18F2N4O2
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone
SMILESNC(N)=C/C=C(\N)c1cc(C(=O)N2CCOCC2)cc(F)c1F
InChIInChI=1S/C15H18F2N4O2/c16-11-8-9(15(22)21-3-5-23-6-4-21)7-10(14(11)17)12(18)1-2-13(19)20/h1-2,7-8H,3-6,18-20H2/b12-1-
InChIKeyXDTPXKNTHOOLQN-VIJZIMQTSA-N
XLogP0.50
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-(morpholine-4-carbonyl)benzamide
CID 68557409
(3-amino-5-fluoro-4-methylphenyl)-morpholin-4-ylmethanone
CID 54927621
3-fluoro-4-(morpholine-4-carbonyl)benzamide
CID 68509173
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
morpholin-4-yl-(3,4,5-trihydroxyphenyl)methanone
CID 3047894
2,3,6-trifluoro-N,N-dimethyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
CID 165404066
2-oxo-2-[4-(3,4,5-trifluorobenzoyl)piperazin-1-yl]acetamide
CID 67547799
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]urea
CID 154061732
N-[3-acetamido-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 18105348
N-(3,4,5-trifluorophenyl)morpholine-4-carboxamide
CID 115646656
(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone (CID 165404002) is [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone is NC(N)=C/C=C(\N)c1cc(C(=O)N2CCOCC2)cc(F)c1F.
What is the InChIKey of [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is XDTPXKNTHOOLQN-VIJZIMQTSA-N. The full InChI is InChI=1S/C15H18F2N4O2/c16-11-8-9(15(22)21-3-5-23-6-4-21)7-10(14(11)17)12(18)1-2-13(19)20/h1-2,7-8H,3-6,18-20H2/b12-1-.
What are the key properties of [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone?
[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 324.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165404002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).