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

C9H10FNO — CID 142801507

IUPACN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
SMILESO=CNCC1=CCC=C(F)C=C1
InChIInChI=1S/C9H10FNO/c10-9-3-1-2-8(4-5-9)6-11-7-12/h2-5,7H,1,6H2,(H,11,12)
InChIKeyURLOMUKNQCEELF-UHFFFAOYSA-N
MW167.18 g/mol
LogP1.47
Rot. Bonds3

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

N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide (PubChem CID 142801507) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide.

Molecular Properties

Compound NameN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
PubChem CID142801507
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC NameN-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
SMILESO=CNCC1=CCC=C(F)C=C1
InChIInChI=1S/C9H10FNO/c10-9-3-1-2-8(4-5-9)6-11-7-12/h2-5,7H,1,6H2,(H,11,12)
InChIKeyURLOMUKNQCEELF-UHFFFAOYSA-N
XLogP1.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(2Z)-2-(fluoromethylidene)but-3-enyl]formamide
CID 124181229
N-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]formamide
CID 126690292
N-[(Z,3E)-2-fluoro-3-prop-2-enylidenehept-4-enyl]formamide
CID 144740320
N-[(2E,5Z)-6-(cyanomethyl)-2-fluoroocta-2,5,7-trienyl]formamide
CID 146255078
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-[(2E,4Z)-3-(trifluoromethyl)hexa-2,4-dienyl]formamide
CID 142104797

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?
The IUPAC name of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide (CID 142801507) is N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide.
What is the SMILES notation for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?
The canonical SMILES for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide is O=CNCC1=CCC=C(F)C=C1.
What is the InChIKey of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?
The InChIKey is URLOMUKNQCEELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c10-9-3-1-2-8(4-5-9)6-11-7-12/h2-5,7H,1,6H2,(H,11,12).
What are the key properties of N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide?
N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide has a molecular weight of 167.18 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide is sourced from PubChem (CID 142801507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).