ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate

C12H15F2NO3 — CID 11334430

IUPACethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
SMILESCCOC(=O)NC(c1ccc(F)c(F)c1)C(C)O
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(17)15-11(7(2)16)8-4-5-9(13)10(14)6-8/h4-7,11,16H,3H2,1-2H3,(H,15,17)
InChIKeyQYEVVXBUBRJONS-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.13
Rot. Bonds4

About ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate

ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate (PubChem CID 11334430) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
PubChem CID11334430
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
SMILESCCOC(=O)NC(c1ccc(F)c(F)c1)C(C)O
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(17)15-11(7(2)16)8-4-5-9(13)10(14)6-8/h4-7,11,16H,3H2,1-2H3,(H,15,17)
InChIKeyQYEVVXBUBRJONS-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate
CID 22452677
ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate
CID 7039743
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate?
The IUPAC name of ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate (CID 11334430) is ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate.
What is the SMILES notation for ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate?
The canonical SMILES for ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate is CCOC(=O)NC(c1ccc(F)c(F)c1)C(C)O.
What is the InChIKey of ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate?
The InChIKey is QYEVVXBUBRJONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-12(17)15-11(7(2)16)8-4-5-9(13)10(14)6-8/h4-7,11,16H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate?
ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate has a molecular weight of 259.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 11334430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).