benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate

C18H18F3NO5 — CID 171856511

IUPACbenzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(O)cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C18H18F3NO5/c19-18(20,21)13-6-12(7-14(23)8-13)16(25)15(24)9-22-17(26)27-10-11-4-2-1-3-5-11/h1-8,15-16,23-25H,9-10H2,(H,22,26)
InChIKeyCMQDWDZLQIIBKH-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.73
Rot. Bonds6

About benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate

benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 171856511) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID171856511
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(O)cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C18H18F3NO5/c19-18(20,21)13-6-12(7-14(23)8-13)16(25)15(24)9-22-17(26)27-10-11-4-2-1-3-5-11/h1-8,15-16,23-25H,9-10H2,(H,22,26)
InChIKeyCMQDWDZLQIIBKH-UHFFFAOYSA-N
XLogP2.73
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 171856324
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446
benzyl N-[2,3-dihydroxy-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856434
benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171889301
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857203
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate (CID 171856511) is benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate is O=C(NCC(O)C(O)c1cc(O)cc(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is CMQDWDZLQIIBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5/c19-18(20,21)13-6-12(7-14(23)8-13)16(25)15(24)9-22-17(26)27-10-11-4-2-1-3-5-11/h1-8,15-16,23-25H,9-10H2,(H,22,26).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 385.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 171856511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).