4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide

C12H9FN2O — CID 170473438

IUPAC4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
SMILESN#CCc1ccc(C#CCC(N)=O)cc1F
InChIInChI=1S/C12H9FN2O/c13-11-8-9(2-1-3-12(15)16)4-5-10(11)6-7-14/h4-5,8H,3,6H2,(H2,15,16)
InChIKeySXDJBJANXWBQJD-UHFFFAOYSA-N
MW216.21 g/mol
LogP1.12
Rot. Bonds2

About 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide

4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide (PubChem CID 170473438) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
PubChem CID170473438
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
SMILESN#CCc1ccc(C#CCC(N)=O)cc1F
InChIInChI=1S/C12H9FN2O/c13-11-8-9(2-1-3-12(15)16)4-5-10(11)6-7-14/h4-5,8H,3,6H2,(H2,15,16)
InChIKeySXDJBJANXWBQJD-UHFFFAOYSA-N
XLogP1.12
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyanomethyl)phenyl]but-3-ynamide
CID 170473077
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170461140
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064
4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
CID 170473321
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
CID 170474056
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473673

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide?
The IUPAC name of 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide (CID 170473438) is 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide?
The canonical SMILES for 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide is N#CCc1ccc(C#CCC(N)=O)cc1F.
What is the InChIKey of 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide?
The InChIKey is SXDJBJANXWBQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c13-11-8-9(2-1-3-12(15)16)4-5-10(11)6-7-14/h4-5,8H,3,6H2,(H2,15,16).
What are the key properties of 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide?
4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide has a molecular weight of 216.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide is sourced from PubChem (CID 170473438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).