N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide

C10H12FNO — CID 143501668

IUPACN-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide
SMILESO=CNCCC1=CCC=C(F)C=C1
InChIInChI=1S/C10H12FNO/c11-10-3-1-2-9(4-5-10)6-7-12-8-13/h2-5,8H,1,6-7H2,(H,12,13)
InChIKeyZOKJQAUOKCJBTP-UHFFFAOYSA-N
MW181.21 g/mol
LogP1.86
Rot. Bonds4

About N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide

N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide (PubChem CID 143501668) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide
PubChem CID143501668
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC NameN-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide
SMILESO=CNCCC1=CCC=C(F)C=C1
InChIInChI=1S/C10H12FNO/c11-10-3-1-2-9(4-5-10)6-7-12-8-13/h2-5,8H,1,6-7H2,(H,12,13)
InChIKeyZOKJQAUOKCJBTP-UHFFFAOYSA-N
XLogP1.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-[[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]formamide
CID 117997701
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]formamide
CID 117997713
N-(2-ethylidene-5-fluorohexa-3,5-dienyl)formamide
CID 123556775
N-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 126690292
N-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]acetamide
CID 143385226
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-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide
CID 170060818
N-[(6-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]formamide
CID 171558050
N-[(3S,4E)-1-fluoro-3-methylhepta-4,6-dien-2-yl]formamide
CID 173987931

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide?
The IUPAC name of N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide (CID 143501668) is N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide.
What is the SMILES notation for N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide?
The canonical SMILES for N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide is O=CNCCC1=CCC=C(F)C=C1.
What is the InChIKey of N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide?
The InChIKey is ZOKJQAUOKCJBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c11-10-3-1-2-9(4-5-10)6-7-12-8-13/h2-5,8H,1,6-7H2,(H,12,13).
What are the key properties of N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide?
N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide has a molecular weight of 181.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]formamide is sourced from PubChem (CID 143501668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).