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

C13H17F2NO3 — CID 22452677

IUPACethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate
SMILESCCOC(=O)NCC(CCO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO3/c1-2-19-13(18)16-8-10(5-6-17)9-3-4-11(14)12(15)7-9/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyUYZZLEKBMBCOCW-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.18
Rot. Bonds6

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

ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 22452677) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate
PubChem CID22452677
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nameethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate
SMILESCCOC(=O)NCC(CCO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO3/c1-2-19-13(18)16-8-10(5-6-17)9-3-4-11(14)12(15)7-9/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyUYZZLEKBMBCOCW-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
CID 11334430
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]carbamic acid
CID 69407368
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111503722
2-(3,4-difluorophenyl)butan-1-amine
CID 82075197
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate (CID 22452677) is ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate is CCOC(=O)NCC(CCO)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate?
The InChIKey is UYZZLEKBMBCOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-2-19-13(18)16-8-10(5-6-17)9-3-4-11(14)12(15)7-9/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,16,18).
What are the key properties of ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate?
ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 273.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 22452677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).