N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide

C9H13FN2O — CID 170583184

IUPACN-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide
SMILESC=N/C(F)=C(\C=C/C)NC(=O)CC
InChIInChI=1S/C9H13FN2O/c1-4-6-7(9(10)11-3)12-8(13)5-2/h4,6H,3,5H2,1-2H3,(H,12,13)/b6-4-,9-7+
InChIKeyNDZPZBSNDVQQOE-UNQQQNFISA-N
MW184.21 g/mol
LogP1.93
Rot. Bonds4

About N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide

N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide (PubChem CID 170583184) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide
PubChem CID170583184
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC NameN-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide
SMILESC=N/C(F)=C(\C=C/C)NC(=O)CC
InChIInChI=1S/C9H13FN2O/c1-4-6-7(9(10)11-3)12-8(13)5-2/h4,6H,3,5H2,1-2H3,(H,12,13)/b6-4-,9-7+
InChIKeyNDZPZBSNDVQQOE-UNQQQNFISA-N
XLogP1.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorohepta-1,3,5-trien-4-yl)acetamide
CID 123770747
N-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]propanamide
CID 145422849
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]propanamide
CID 144482461
2,2-dimethyl-N-[4-(methylideneamino)penta-1,3-dien-2-yl]propanamide
CID 123482195
2,2-dimethyl-N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]propanamide
CID 137392199
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 144482460
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide
CID 144540773
N-[(3E,5Z)-5-(methylideneamino)hepta-1,3,5-trien-2-yl]acetamide;molecular hydrogen
CID 145600679
N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide
CID 147432203
N-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]acetamide
CID 149017138
N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide
CID 167069380
N-[(1Z,3Z)-1-chloro-1-(methylideneamino)penta-1,3-dien-2-yl]butanamide
CID 170583054

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide?
The IUPAC name of N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide (CID 170583184) is N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide.
What is the SMILES notation for N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide?
The canonical SMILES for N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide is C=N/C(F)=C(\C=C/C)NC(=O)CC.
What is the InChIKey of N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide?
The InChIKey is NDZPZBSNDVQQOE-UNQQQNFISA-N. The full InChI is InChI=1S/C9H13FN2O/c1-4-6-7(9(10)11-3)12-8(13)5-2/h4,6H,3,5H2,1-2H3,(H,12,13)/b6-4-,9-7+.
What are the key properties of N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide?
N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide has a molecular weight of 184.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-1-fluoro-1-(methylideneamino)penta-1,3-dien-2-yl]propanamide is sourced from PubChem (CID 170583184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).