[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid

C10H11F2NO4 — CID 155250759

IUPAC[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
SMILESO=C(O)N(O)C(CCO)c1cc(F)cc(F)c1
InChIInChI=1S/C10H11F2NO4/c11-7-3-6(4-8(12)5-7)9(1-2-14)13(17)10(15)16/h3-5,9,14,17H,1-2H2,(H,15,16)
InChIKeyJJCXDVSWKLFSHU-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.76
Rot. Bonds4

About [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid

[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid (PubChem CID 155250759) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
PubChem CID155250759
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
SMILESO=C(O)N(O)C(CCO)c1cc(F)cc(F)c1
InChIInChI=1S/C10H11F2NO4/c11-7-3-6(4-8(12)5-7)9(1-2-14)13(17)10(15)16/h3-5,9,14,17H,1-2H2,(H,15,16)
InChIKeyJJCXDVSWKLFSHU-UHFFFAOYSA-N
XLogP1.76
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 155250734
3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 143747816
(3R)-3-amino-3-(3,5-difluorophenyl)propan-1-ol;hydrochloride
CID 171204525
carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid
CID 66955357
4-chloro-2-(3,5-difluorophenyl)butanoic acid
CID 90987442
2-[(3,5-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243994
2-(3,5-difluorophenyl)-2-(dimethylamino)acetic acid
CID 106531816
(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid;hydrochloride
CID 70033662
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
acetic acid;1,3,5-trifluorobenzene
CID 162178148
2-(3,5-difluorophenyl)-4-methylpentanoic acid
CID 82081315
(2S)-2-amino-2-(3,5-difluorophenyl)ethanol
CID 55278901

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
The IUPAC name of [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid (CID 155250759) is [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid.
What is the SMILES notation for [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
The canonical SMILES for [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid is O=C(O)N(O)C(CCO)c1cc(F)cc(F)c1.
What is the InChIKey of [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
The InChIKey is JJCXDVSWKLFSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4/c11-7-3-6(4-8(12)5-7)9(1-2-14)13(17)10(15)16/h3-5,9,14,17H,1-2H2,(H,15,16).
What are the key properties of [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid?
[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid has a molecular weight of 247.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid is sourced from PubChem (CID 155250759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).