tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate

C19H19ClFNO3 — CID 165384942

IUPACtert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cc2ccc(Cl)c(C=O)c2F)c1
InChIInChI=1S/C19H19ClFNO3/c1-19(2,3)25-18(24)22-14-6-4-5-12(10-14)9-13-7-8-16(20)15(11-23)17(13)21/h4-8,10-11H,9H2,1-3H3,(H,22,24)
InChIKeyQNBKZLZZNJHWFW-UHFFFAOYSA-N
MW363.82 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate

tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate (PubChem CID 165384942) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate
PubChem CID165384942
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Nametert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cc2ccc(Cl)c(C=O)c2F)c1
InChIInChI=1S/C19H19ClFNO3/c1-19(2,3)25-18(24)22-14-6-4-5-12(10-14)9-13-7-8-16(20)15(11-23)17(13)21/h4-8,10-11H,9H2,1-3H3,(H,22,24)
InChIKeyQNBKZLZZNJHWFW-UHFFFAOYSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(2-hydroxy-4-methoxyphenyl)methyl]phenyl]carbamate
CID 140869030
tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 165144990
tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
CID 171107648
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate (CID 165384942) is tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Cc2ccc(Cl)c(C=O)c2F)c1.
What is the InChIKey of tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate?
The InChIKey is QNBKZLZZNJHWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-19(2,3)25-18(24)22-14-6-4-5-12(10-14)9-13-7-8-16(20)15(11-23)17(13)21/h4-8,10-11H,9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate?
tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate has a molecular weight of 363.82 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 165384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).