tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate

C19H21ClFNO3 — CID 172890587

IUPACtert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1-c1cc(F)c(O)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21ClFNO3/c1-19(2,3)25-18(24)22(4)11-12-7-5-6-8-14(12)13-9-15(20)17(23)16(21)10-13/h5-10,23H,11H2,1-4H3
InChIKeyZSCRNXHSDIWLRL-UHFFFAOYSA-N
MW365.83 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 172890587) has the molecular formula C19H21ClFNO3 and a molecular weight of 365.83 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
PubChem CID172890587
Molecular FormulaC19H21ClFNO3
Molecular Weight365.83 g/mol
Exact Mass365.12
IUPAC Nametert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccccc1-c1cc(F)c(O)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21ClFNO3/c1-19(2,3)25-18(24)22(4)11-12-7-5-6-8-14(12)13-9-15(20)17(23)16(21)10-13/h5-10,23H,11H2,1-4H3
InChIKeyZSCRNXHSDIWLRL-UHFFFAOYSA-N
XLogP5.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.83
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)phenyl]methoxy]propyl]-N-methylcarbamate
CID 138734294
tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate
CID 174916984
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
CID 155686446
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate
CID 140759326
CID 166548601
CID 166548601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate (CID 172890587) is tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1ccccc1-c1cc(F)c(O)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is ZSCRNXHSDIWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3/c1-19(2,3)25-18(24)22(4)11-12-7-5-6-8-14(12)13-9-15(20)17(23)16(21)10-13/h5-10,23H,11H2,1-4H3.
What are the key properties of tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 365.83 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 172890587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).