benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate

C18H17BrF3NO5 — CID 171857203

IUPACbenzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(Br)cc(OC(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C18H17BrF3NO5/c19-13-6-12(7-14(8-13)28-18(20,21)22)16(25)15(24)9-23-17(26)27-10-11-4-2-1-3-5-11/h1-8,15-16,24-25H,9-10H2,(H,23,26)
InChIKeyVVRCUJWNRXWIPZ-UHFFFAOYSA-N
MW464.23 g/mol
LogP3.67
Rot. Bonds7

About benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate

benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 171857203) has the molecular formula C18H17BrF3NO5 and a molecular weight of 464.23 g/mol. Its IUPAC name is benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID171857203
Molecular FormulaC18H17BrF3NO5
Molecular Weight464.23 g/mol
Exact Mass463.02
IUPAC Namebenzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(Br)cc(OC(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C18H17BrF3NO5/c19-13-6-12(7-14(8-13)28-18(20,21)22)16(25)15(24)9-23-17(26)27-10-11-4-2-1-3-5-11/h1-8,15-16,24-25H,9-10H2,(H,23,26)
InChIKeyVVRCUJWNRXWIPZ-UHFFFAOYSA-N
XLogP3.67
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856511
benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581924
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
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
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 171856324
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate (CID 171857203) is benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cc(Br)cc(OC(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is VVRCUJWNRXWIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO5/c19-13-6-12(7-14(8-13)28-18(20,21)22)16(25)15(24)9-23-17(26)27-10-11-4-2-1-3-5-11/h1-8,15-16,24-25H,9-10H2,(H,23,26).
What are the key properties of benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 464.23 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).