benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C19H19ClF3NO4 — CID 171888943

IUPACbenzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(Cl)ccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C19H19ClF3NO4/c20-13-6-7-15(19(21,22)23)14(10-13)17(26)16(25)8-9-24-18(27)28-11-12-4-2-1-3-5-12/h1-7,10,16-17,25-26H,8-9,11H2,(H,24,27)
InChIKeyFSNOTHXKVWXLMC-UHFFFAOYSA-N
MW417.81 g/mol
LogP4.07
Rot. Bonds7

About benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171888943) has the molecular formula C19H19ClF3NO4 and a molecular weight of 417.81 g/mol. Its IUPAC name is benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171888943
Molecular FormulaC19H19ClF3NO4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC Namebenzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(Cl)ccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C19H19ClF3NO4/c20-13-6-7-15(19(21,22)23)14(10-13)17(26)16(25)8-9-24-18(27)28-11-12-4-2-1-3-5-12/h1-7,10,16-17,25-26H,8-9,11H2,(H,24,27)
InChIKeyFSNOTHXKVWXLMC-UHFFFAOYSA-N
XLogP4.07
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366
benzyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171888191
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
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-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857175
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171888943) is benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cc(Cl)ccc1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is FSNOTHXKVWXLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4/c20-13-6-7-15(19(21,22)23)14(10-13)17(26)16(25)8-9-24-18(27)28-11-12-4-2-1-3-5-12/h1-7,10,16-17,25-26H,8-9,11H2,(H,24,27).
What are the key properties of benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 417.81 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).