tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate

C18H26ClF2NO3 — CID 71053326

IUPACtert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate
SMILESCC(F)CN(CCC(O)Cc1cc(Cl)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClF2NO3/c1-12(20)11-22(17(24)25-18(2,3)4)8-7-15(23)10-13-9-14(19)5-6-16(13)21/h5-6,9,12,15,23H,7-8,10-11H2,1-4H3
InChIKeyZHTXGPXPAINQHF-UHFFFAOYSA-N
MW377.86 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate

tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate (PubChem CID 71053326) has the molecular formula C18H26ClF2NO3 and a molecular weight of 377.86 g/mol. Its IUPAC name is tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate
PubChem CID71053326
Molecular FormulaC18H26ClF2NO3
Molecular Weight377.86 g/mol
Exact Mass377.16
IUPAC Nametert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate
SMILESCC(F)CN(CCC(O)Cc1cc(Cl)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClF2NO3/c1-12(20)11-22(17(24)25-18(2,3)4)8-7-15(23)10-13-9-14(19)5-6-16(13)21/h5-6,9,12,15,23H,7-8,10-11H2,1-4H3
InChIKeyZHTXGPXPAINQHF-UHFFFAOYSA-N
XLogP4.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[5-chloro-4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperidine-1-carboxylate
CID 57908316
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58580744
tert-butyl (2S)-2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58580927
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 59383063
Tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 59833637
tert-Butyl 4-(5-chloro-2-fluorobenzyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 59833639
Tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 66671778
Tert-butyl 4-(4-chlorophenyl)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 66757846
tert-butyl (6RS,7SR)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 66975040
tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 66975186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate (CID 71053326) is tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate is CC(F)CN(CCC(O)Cc1cc(Cl)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate?
The InChIKey is ZHTXGPXPAINQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF2NO3/c1-12(20)11-22(17(24)25-18(2,3)4)8-7-15(23)10-13-9-14(19)5-6-16(13)21/h5-6,9,12,15,23H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate?
tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate has a molecular weight of 377.86 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate is sourced from PubChem (CID 71053326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).