benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate

C19H20F3NO5 — CID 171889008

IUPACbenzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(F)cc1OC(F)F)OCc1ccccc1
InChIInChI=1S/C19H20F3NO5/c20-13-6-7-14(16(10-13)28-18(21)22)17(25)15(24)8-9-23-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,15,17-18,24-25H,8-9,11H2,(H,23,26)
InChIKeyCRVNUYLNSWXDLD-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.14
Rot. Bonds9

About benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate

benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171889008) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171889008
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Namebenzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(F)cc1OC(F)F)OCc1ccccc1
InChIInChI=1S/C19H20F3NO5/c20-13-6-7-14(16(10-13)28-18(21)22)17(25)15(24)8-9-23-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,15,17-18,24-25H,8-9,11H2,(H,23,26)
InChIKeyCRVNUYLNSWXDLD-UHFFFAOYSA-N
XLogP3.14
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888345
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate (CID 171889008) is benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(F)cc1OC(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is CRVNUYLNSWXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5/c20-13-6-7-14(16(10-13)28-18(21)22)17(25)15(24)8-9-23-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,15,17-18,24-25H,8-9,11H2,(H,23,26).
What are the key properties of benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 399.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).