tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate

C25H27F2N3O3 — CID 90823765

IUPACtert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate
SMILESCNc1c(Nc2ccc(C)cc2F)cc(F)cc1Oc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H27F2N3O3/c1-15-9-10-20(19(27)11-15)30-21-12-16(26)13-22(23(21)28-5)32-18-8-6-7-17(14-18)29-24(31)33-25(2,3)4/h6-14,28,30H,1-5H3,(H,29,31)
InChIKeyMJLTWWFCBRPGPU-UHFFFAOYSA-N
MW455.51 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate

tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate (PubChem CID 90823765) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate
PubChem CID90823765
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate
SMILESCNc1c(Nc2ccc(C)cc2F)cc(F)cc1Oc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H27F2N3O3/c1-15-9-10-20(19(27)11-15)30-21-12-16(26)13-22(23(21)28-5)32-18-8-6-7-17(14-18)29-24(31)33-25(2,3)4/h6-14,28,30H,1-5H3,(H,29,31)
InChIKeyMJLTWWFCBRPGPU-UHFFFAOYSA-N
XLogP7.20
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
CID 118119863
[3-[3-(4-bromo-2-fluoroanilino)-2-carbamoyl-5-fluorophenoxy]phenyl]carbamic acid
CID 140561724
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
tert-butyl N-[3-[(2,4-dimethylphenyl)carbamoyl]phenyl]carbamate
CID 7667817
methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
CID 173140306
N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 123383195
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-[3-[hydroxy-(4-methylphenyl)methyl]phenyl]carbamate
CID 155571892
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate (CID 90823765) is tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate is CNc1c(Nc2ccc(C)cc2F)cc(F)cc1Oc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate?
The InChIKey is MJLTWWFCBRPGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-15-9-10-20(19(27)11-15)30-21-12-16(26)13-22(23(21)28-5)32-18-8-6-7-17(14-18)29-24(31)33-25(2,3)4/h6-14,28,30H,1-5H3,(H,29,31).
What are the key properties of tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate?
tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate has a molecular weight of 455.51 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate is sourced from PubChem (CID 90823765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).