3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide

C19H19F4N3O — CID 123969524

IUPAC3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide
SMILES[H]/N=C(\N)C/C(=N\c1ccc(F)cc1)c1cccc(CO[C@H](C)C(F)(F)F)c1
InChIInChI=1S/C19H19F4N3O/c1-12(19(21,22)23)27-11-13-3-2-4-14(9-13)17(10-18(24)25)26-16-7-5-15(20)6-8-16/h2-9,12H,10-11H2,1H3,(H3,24,25)/b26-17+/t12-/m1/s1
InChIKeyUSJKRMMUJLKBHN-PTYVEDSISA-N
MW381.37 g/mol
LogP4.74
Rot. Bonds7

About 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide

3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide (PubChem CID 123969524) has the molecular formula C19H19F4N3O and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide
PubChem CID123969524
Molecular FormulaC19H19F4N3O
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide
SMILES[H]/N=C(\N)C/C(=N\c1ccc(F)cc1)c1cccc(CO[C@H](C)C(F)(F)F)c1
InChIInChI=1S/C19H19F4N3O/c1-12(19(21,22)23)27-11-13-3-2-4-14(9-13)17(10-18(24)25)26-16-7-5-15(20)6-8-16/h2-9,12H,10-11H2,1H3,(H3,24,25)/b26-17+/t12-/m1/s1
InChIKeyUSJKRMMUJLKBHN-PTYVEDSISA-N
XLogP4.74
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide
CID 123931950
(Z)-3-[3-chloro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-3-(4-fluoroanilino)prop-2-enimidamide
CID 136591721
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765
3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
CID 76883227
1-(4-fluorophenyl)-5-[3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]pyrazol-3-amine
CID 89465816
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
CID 143028132
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54084180

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?
The IUPAC name of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide (CID 123969524) is 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide.
What is the SMILES notation for 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?
The canonical SMILES for 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide is [H]/N=C(\N)C/C(=N\c1ccc(F)cc1)c1cccc(CO[C@H](C)C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?
The InChIKey is USJKRMMUJLKBHN-PTYVEDSISA-N. The full InChI is InChI=1S/C19H19F4N3O/c1-12(19(21,22)23)27-11-13-3-2-4-14(9-13)17(10-18(24)25)26-16-7-5-15(20)6-8-16/h2-9,12H,10-11H2,1H3,(H3,24,25)/b26-17+/t12-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?
3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide has a molecular weight of 381.37 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide is sourced from PubChem (CID 123969524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).