benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

C19H18F3NO5 — CID 171856794

IUPACbenzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)15-8-13(10-24)6-7-14(15)17(26)16(25)9-23-18(27)28-11-12-4-2-1-3-5-12/h1-8,10,16-17,25-26H,9,11H2,(H,23,27)
InChIKeySESKGUHWXYAIHE-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.84
Rot. Bonds7

About benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 171856794) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID171856794
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Namebenzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)15-8-13(10-24)6-7-14(15)17(26)16(25)9-23-18(27)28-11-12-4-2-1-3-5-12/h1-8,10,16-17,25-26H,9,11H2,(H,23,27)
InChIKeySESKGUHWXYAIHE-UHFFFAOYSA-N
XLogP2.84
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857175
benzyl N-[2,3-dihydroxy-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856434
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857086
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 171856794) is benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is O=Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is SESKGUHWXYAIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c20-19(21,22)15-8-13(10-24)6-7-14(15)17(26)16(25)9-23-18(27)28-11-12-4-2-1-3-5-12/h1-8,10,16-17,25-26H,9,11H2,(H,23,27).
What are the key properties of benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 397.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).