tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate

C17H25ClFNO3 — CID 106508440

IUPACtert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H25ClFNO3/c1-5-17(11-21,10-20-15(22)23-16(2,3)4)9-12-13(18)7-6-8-14(12)19/h6-8,21H,5,9-11H2,1-4H3,(H,20,22)
InChIKeyPKIWVZDETVDNBT-UHFFFAOYSA-N
MW345.84 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate

tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate (PubChem CID 106508440) has the molecular formula C17H25ClFNO3 and a molecular weight of 345.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
PubChem CID106508440
Molecular FormulaC17H25ClFNO3
Molecular Weight345.84 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H25ClFNO3/c1-5-17(11-21,10-20-15(22)23-16(2,3)4)9-12-13(18)7-6-8-14(12)19/h6-8,21H,5,9-11H2,1-4H3,(H,20,22)
InChIKeyPKIWVZDETVDNBT-UHFFFAOYSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)ethyl N-[2-(3-fluorophenyl)ethyl]carbamate
CID 6736788
tert-butyl N-[2-(2-chloro-4-fluorophenyl)ethyl]carbamate
CID 12117734
(R)-[2-(3'-chloro-4'-fluoro-biphenyl-4-yl)-1-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68867928
[2-(3'-Chloro-4'-fluoro-biphenyl-4-yl)-1-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68867931
tert-butyl N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropyl]carbamate
CID 69533532
tert-butyl N-[(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-hydroxypropyl]carbamate
CID 69804009
tert-butyl N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-hydroxypropyl]carbamate
CID 69804011
tert-butyl N-[4-(5-chloro-2-fluorophenyl)-3-hydroxybutyl]-N-(2-fluoropropyl)carbamate
CID 71053326
tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate
CID 123206111
tert-butyl N-[(2R,4S)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-5-hydroxy-4-(hydroxymethyl)-4-methylhex-5-en-2-yl]carbamate
CID 124112619
tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate
CID 130194060
Tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 134477153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate (CID 106508440) is tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate is CCC(CO)(CNC(=O)OC(C)(C)C)Cc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The InChIKey is PKIWVZDETVDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO3/c1-5-17(11-21,10-20-15(22)23-16(2,3)4)9-12-13(18)7-6-8-14(12)19/h6-8,21H,5,9-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate has a molecular weight of 345.84 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate is sourced from PubChem (CID 106508440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).