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

C18H17ClF3NO4 — CID 171857175

IUPACbenzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(C(F)(F)F)c1Cl)OCc1ccccc1
InChIInChI=1S/C18H17ClF3NO4/c19-15-12(7-4-8-13(15)18(20,21)22)16(25)14(24)9-23-17(26)27-10-11-5-2-1-3-6-11/h1-8,14,16,24-25H,9-10H2,(H,23,26)
InChIKeyLFWSUUQJWICPLN-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.68
Rot. Bonds6

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

benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 171857175) has the molecular formula C18H17ClF3NO4 and a molecular weight of 403.78 g/mol. Its IUPAC name is benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID171857175
Molecular FormulaC18H17ClF3NO4
Molecular Weight403.78 g/mol
Exact Mass403.08
IUPAC Namebenzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(C(F)(F)F)c1Cl)OCc1ccccc1
InChIInChI=1S/C18H17ClF3NO4/c19-15-12(7-4-8-13(15)18(20,21)22)16(25)14(24)9-23-17(26)27-10-11-5-2-1-3-6-11/h1-8,14,16,24-25H,9-10H2,(H,23,26)
InChIKeyLFWSUUQJWICPLN-UHFFFAOYSA-N
XLogP3.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831311
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856794
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
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-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 171857175) is benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cccc(C(F)(F)F)c1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is LFWSUUQJWICPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO4/c19-15-12(7-4-8-13(15)18(20,21)22)16(25)14(24)9-23-17(26)27-10-11-5-2-1-3-6-11/h1-8,14,16,24-25H,9-10H2,(H,23,26).
What are the key properties of benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 403.78 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).