N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide

C12H13FN2O — CID 130244901

IUPACN-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide
SMILESC=C(N)/C(C)=C/c1cc(F)ccc1NC=O
InChIInChI=1S/C12H13FN2O/c1-8(9(2)14)5-10-6-11(13)3-4-12(10)15-7-16/h3-7H,2,14H2,1H3,(H,15,16)/b8-5+
InChIKeyGJPSBOVYCCPGQJ-VMPITWQZSA-N
MW220.25 g/mol
LogP2.27
Rot. Bonds4

About N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide

N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide (PubChem CID 130244901) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide
PubChem CID130244901
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC NameN-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide
SMILESC=C(N)/C(C)=C/c1cc(F)ccc1NC=O
InChIInChI=1S/C12H13FN2O/c1-8(9(2)14)5-10-6-11(13)3-4-12(10)15-7-16/h3-7H,2,14H2,1H3,(H,15,16)/b8-5+
InChIKeyGJPSBOVYCCPGQJ-VMPITWQZSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]phenyl]formamide
CID 130253123
N-(4-fluoro-2-methylphenyl)formamide
CID 64992173
N-(2-benzoyl-4-fluorophenyl)formamide
CID 168651173
N-(4-fluoro-2-formylphenyl)acetamide
CID 84768300
5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 155719114
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
N-[2-(2-methylprop-1-enyl)phenyl]formamide
CID 89257522
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
(2-bromo-4-fluorophenyl)urea
CID 28939155
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
N-(2-methyl-5-prop-1-en-2-ylphenyl)formamide
CID 143698511

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide?
The IUPAC name of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide (CID 130244901) is N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide.
What is the SMILES notation for N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide?
The canonical SMILES for N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide is C=C(N)/C(C)=C/c1cc(F)ccc1NC=O.
What is the InChIKey of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide?
The InChIKey is GJPSBOVYCCPGQJ-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-8(9(2)14)5-10-6-11(13)3-4-12(10)15-7-16/h3-7H,2,14H2,1H3,(H,15,16)/b8-5+.
What are the key properties of N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide?
N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide has a molecular weight of 220.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide is sourced from PubChem (CID 130244901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).