(3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide

C9H10F2N2O2 — CID 158229210

IUPAC(3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide
SMILESNC(C[C@H](O)c1cc(F)cc(F)c1)=NO
InChIInChI=1S/C9H10F2N2O2/c10-6-1-5(2-7(11)3-6)8(14)4-9(12)13-15/h1-3,8,14-15H,4H2,(H2,12,13)/t8-/m0/s1
InChIKeyGEECUTCHALYMRM-QMMMGPOBSA-N
MW216.19 g/mol
LogP1.13
Rot. Bonds3

About (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide

(3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide (PubChem CID 158229210) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide.

Molecular Properties

Compound Name(3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide
PubChem CID158229210
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide
SMILESNC(C[C@H](O)c1cc(F)cc(F)c1)=NO
InChIInChI=1S/C9H10F2N2O2/c10-6-1-5(2-7(11)3-6)8(14)4-9(12)13-15/h1-3,8,14-15H,4H2,(H2,12,13)/t8-/m0/s1
InChIKeyGEECUTCHALYMRM-QMMMGPOBSA-N
XLogP1.13
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-2-phenylethanimidamide
CID 32379
Benzeneethanimidamide, alpha-hydroxy-, hydrochloride (1:1)
CID 135502800
(2RS)-N',2-dihydroxy-2-phenylethanimidamide
CID 4302035
3-Amino-1-(3,4-difluorophenyl)propan-1-ol
CID 55275357
3-Amino-1-(2,4-difluorophenyl)propan-1-ol
CID 55275358
3,5-difluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 58083443
3-Amino-1-(2,5-difluorophenyl)propan-1-ol
CID 64989517
3-Amino-1-(2,6-difluorophenyl)propan-1-ol
CID 65184455
2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride
CID 66812535
5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-amine
CID 68322658
5-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-amine
CID 68322661
2-[4-Fluoro-3-(hydroxymethyl)phenyl]ethanimidamide
CID 70234716

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide?
The IUPAC name of (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide (CID 158229210) is (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide.
What is the SMILES notation for (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide?
The canonical SMILES for (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide is NC(C[C@H](O)c1cc(F)cc(F)c1)=NO.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide?
The InChIKey is GEECUTCHALYMRM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c10-6-1-5(2-7(11)3-6)8(14)4-9(12)13-15/h1-3,8,14-15H,4H2,(H2,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide?
(3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide has a molecular weight of 216.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-difluorophenyl)-N',3-dihydroxypropanimidamide is sourced from PubChem (CID 158229210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).