N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine

C13H12FIN2O — CID 143678607

IUPACN-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine
SMILESCC/C(I)=C(\Nc1ncco1)c1ccc(F)cc1
InChIInChI=1S/C13H12FIN2O/c1-2-11(15)12(17-13-16-7-8-18-13)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)/b12-11+
InChIKeyYFDAFHJWVOXOBT-VAWYXSNFSA-N
MW358.15 g/mol
LogP4.44
Rot. Bonds4

About N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine

N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine (PubChem CID 143678607) has the molecular formula C13H12FIN2O and a molecular weight of 358.15 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine
PubChem CID143678607
Molecular FormulaC13H12FIN2O
Molecular Weight358.15 g/mol
Exact Mass358.00
IUPAC NameN-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine
SMILESCC/C(I)=C(\Nc1ncco1)c1ccc(F)cc1
InChIInChI=1S/C13H12FIN2O/c1-2-11(15)12(17-13-16-7-8-18-13)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)/b12-11+
InChIKeyYFDAFHJWVOXOBT-VAWYXSNFSA-N
XLogP4.44
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-(2-oxazolyl)-3-(o-tolyl)-
CID 118851
1-Oxazol-2-yl-3-phenethyl-urea
CID 482071
N-benzyl-4-methyl-1,3-oxazol-2-amine
CID 12295231
Phenylaminooxazole
CID 53721896
1-(1,3-oxazol-2-yl)-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea
CID 99706450
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine
CID 69715305
N-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine
CID 69715959
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-amine
CID 69717192
N-(1,3-oxazol-2-yl)propanamide;trifluoromethylbenzene
CID 70489067
CID 71549277
CID 71549277
2-(1,3-Oxazol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 78107873
1-[(4-Fluorophenyl)methyl]-3-(1,3-oxazol-2-yl)urea
CID 118455455

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine?
The IUPAC name of N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine (CID 143678607) is N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine is CC/C(I)=C(\Nc1ncco1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine?
The InChIKey is YFDAFHJWVOXOBT-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H12FIN2O/c1-2-11(15)12(17-13-16-7-8-18-13)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)/b12-11+.
What are the key properties of N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine?
N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine has a molecular weight of 358.15 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 143678607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).