N-[(4-ethynyl-3-fluorophenyl)methyl]formamide

C10H8FNO — CID 166458706

IUPACN-[(4-ethynyl-3-fluorophenyl)methyl]formamide
SMILESC#Cc1ccc(CNC=O)cc1F
InChIInChI=1S/C10H8FNO/c1-2-9-4-3-8(5-10(9)11)6-12-7-13/h1,3-5,7H,6H2,(H,12,13)
InChIKeyBGRJQHAEAAIHIW-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.05
Rot. Bonds3

About N-[(4-ethynyl-3-fluorophenyl)methyl]formamide

N-[(4-ethynyl-3-fluorophenyl)methyl]formamide (PubChem CID 166458706) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is N-[(4-ethynyl-3-fluorophenyl)methyl]formamide.

Molecular Properties

Compound NameN-[(4-ethynyl-3-fluorophenyl)methyl]formamide
PubChem CID166458706
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC NameN-[(4-ethynyl-3-fluorophenyl)methyl]formamide
SMILESC#Cc1ccc(CNC=O)cc1F
InChIInChI=1S/C10H8FNO/c1-2-9-4-3-8(5-10(9)11)6-12-7-13/h1,3-5,7H,6H2,(H,12,13)
InChIKeyBGRJQHAEAAIHIW-UHFFFAOYSA-N
XLogP1.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
N-[[4-(aminomethyl)-3-fluorophenyl]methyl]formamide
CID 118871355
1-[(4-ethynyl-3-fluorophenyl)methyl]azetidine-3-carbaldehyde
CID 88563041
N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
CID 130535101
N-[[4-(hydroxymethyl)phenyl]methyl]formamide
CID 58613645
4-ethenyl-1-ethynyl-2-fluorobenzene
CID 146499216
N-benzylformamide
CID 139060556
N-[[4-(aminomethyl)phenyl]methyl]formamide;hydrochloride
CID 141415760
N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;2-methylpentane
CID 144669442
ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate
CID 143723971
N-[(4-phenylphenyl)methyl]formamide
CID 54112237
4-tert-butyl-1-ethynyl-2-fluorobenzene
CID 88870320

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethynyl-3-fluorophenyl)methyl]formamide?
The IUPAC name of N-[(4-ethynyl-3-fluorophenyl)methyl]formamide (CID 166458706) is N-[(4-ethynyl-3-fluorophenyl)methyl]formamide.
What is the SMILES notation for N-[(4-ethynyl-3-fluorophenyl)methyl]formamide?
The canonical SMILES for N-[(4-ethynyl-3-fluorophenyl)methyl]formamide is C#Cc1ccc(CNC=O)cc1F.
What is the InChIKey of N-[(4-ethynyl-3-fluorophenyl)methyl]formamide?
The InChIKey is BGRJQHAEAAIHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-2-9-4-3-8(5-10(9)11)6-12-7-13/h1,3-5,7H,6H2,(H,12,13).
What are the key properties of N-[(4-ethynyl-3-fluorophenyl)methyl]formamide?
N-[(4-ethynyl-3-fluorophenyl)methyl]formamide has a molecular weight of 177.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethynyl-3-fluorophenyl)methyl]formamide is sourced from PubChem (CID 166458706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).