N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide

C14H21F2NO — CID 144992908

IUPACN-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide
SMILESC/C=C(\C=C/C(CNC=O)=C(\C)CC)C(C)(F)F
InChIInChI=1S/C14H21F2NO/c1-5-11(3)12(9-17-10-18)7-8-13(6-2)14(4,15)16/h6-8,10H,5,9H2,1-4H3,(H,17,18)/b8-7-,12-11-,13-6+
InChIKeyIYZAAICRMGYPSE-PKHHVHHSSA-N
MW257.32 g/mol
LogP3.62
Rot. Bonds7

About N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide

N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide (PubChem CID 144992908) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide.

Molecular Properties

Compound NameN-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide
PubChem CID144992908
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC NameN-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide
SMILESC/C=C(\C=C/C(CNC=O)=C(\C)CC)C(C)(F)F
InChIInChI=1S/C14H21F2NO/c1-5-11(3)12(9-17-10-18)7-8-13(6-2)14(4,15)16/h6-8,10H,5,9H2,1-4H3,(H,17,18)/b8-7-,12-11-,13-6+
InChIKeyIYZAAICRMGYPSE-PKHHVHHSSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide with MolForge

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Related Compounds

N-[(2R,3E,5E)-6-fluoro-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]formamide
CID 88935034
N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4-dienyl]formamide
CID 89214983
N-[(Z,2S)-6,6,6-trifluoro-2-methyl-2-prop-2-enylhex-3-enyl]formamide
CID 89215063
N-[2-amino-3-ethenylidene-5-(trifluoromethyl)octa-4,6-dienyl]formamide
CID 90860011
N-[[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]formamide
CID 117997701
N-(2-ethylidene-5-fluorohexa-3,5-dienyl)formamide
CID 123556775
N-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 126690292
ethane;N-[(4Z,6E)-8,8,8-trifluoro-3-methylideneocta-4,6-dienyl]formamide
CID 144442015
N-[(Z,3E)-2-fluoro-3-prop-2-enylidenehept-4-enyl]formamide
CID 144740320
N-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]formamide
CID 156168339
N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide
CID 163661947
formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole
CID 165410626

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide?
The IUPAC name of N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide (CID 144992908) is N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide.
What is the SMILES notation for N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide?
The canonical SMILES for N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide is C/C=C(\C=C/C(CNC=O)=C(\C)CC)C(C)(F)F.
What is the InChIKey of N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide?
The InChIKey is IYZAAICRMGYPSE-PKHHVHHSSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-5-11(3)12(9-17-10-18)7-8-13(6-2)14(4,15)16/h6-8,10H,5,9H2,1-4H3,(H,17,18)/b8-7-,12-11-,13-6+.
What are the key properties of N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide?
N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide has a molecular weight of 257.32 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide is sourced from PubChem (CID 144992908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).