benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate

C18H18F3NO4 — CID 171888246

IUPACbenzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)cc(F)c1F)OCc1ccccc1
InChIInChI=1S/C18H18F3NO4/c19-12-8-13(16(21)14(20)9-12)17(24)15(23)6-7-22-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15,17,23-24H,6-7,10H2,(H,22,25)
InChIKeyQGYHHUZKLAFABC-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.81
Rot. Bonds7

About benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate (PubChem CID 171888246) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
PubChem CID171888246
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)cc(F)c1F)OCc1ccccc1
InChIInChI=1S/C18H18F3NO4/c19-12-8-13(16(21)14(20)9-12)17(24)15(23)6-7-22-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15,17,23-24H,6-7,10H2,(H,22,25)
InChIKeyQGYHHUZKLAFABC-UHFFFAOYSA-N
XLogP2.81
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
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-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171889008
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate (CID 171888246) is benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate is O=C(NCCC(O)C(O)c1cc(F)cc(F)c1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate?
The InChIKey is QGYHHUZKLAFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c19-12-8-13(16(21)14(20)9-12)17(24)15(23)6-7-22-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15,17,23-24H,6-7,10H2,(H,22,25).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate has a molecular weight of 369.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate is sourced from PubChem (CID 171888246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).