2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone

C22H23FN2O — CID 161011246

IUPAC2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone
SMILESNc1cc(F)ccc1CC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1
InChIInChI=1S/C22H23FN2O/c23-20-8-7-19(21(24)11-20)10-22(26)18-5-3-15(4-6-18)9-17-13-25(14-17)12-16-1-2-16/h3-9,11,16H,1-2,10,12-14,24H2
InChIKeyXYLIEAKUBFEJDP-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.94
Rot. Bonds6

About 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone

2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone (PubChem CID 161011246) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone
PubChem CID161011246
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone
SMILESNc1cc(F)ccc1CC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1
InChIInChI=1S/C22H23FN2O/c23-20-8-7-19(21(24)11-20)10-22(26)18-5-3-15(4-6-18)9-17-13-25(14-17)12-16-1-2-16/h3-9,11,16H,1-2,10,12-14,24H2
InChIKeyXYLIEAKUBFEJDP-UHFFFAOYSA-N
XLogP3.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide
CID 86268314
tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate
CID 135182531
2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone
CID 157137484
CID 6330703
CID 6330703
2-(2-chloro-4-fluorophenyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 114518830
1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
CID 130837810
5-fluoro-2-(fluoromethyl)aniline
CID 91883417
(E)-3-[4-[2-(2-amino-5-phenylphenyl)acetyl]phenyl]-N-cyclopropyl-2-(4-fluorophenyl)prop-2-enamide
CID 158983384
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methylidene]azetidin-1-yl]methanone
CID 157175016
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluoroaniline
CID 64769584

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone?
The IUPAC name of 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone (CID 161011246) is 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone is Nc1cc(F)ccc1CC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone?
The InChIKey is XYLIEAKUBFEJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c23-20-8-7-19(21(24)11-20)10-22(26)18-5-3-15(4-6-18)9-17-13-25(14-17)12-16-1-2-16/h3-9,11,16H,1-2,10,12-14,24H2.
What are the key properties of 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone?
2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone has a molecular weight of 350.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone is sourced from PubChem (CID 161011246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).