4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide

C16H23FN2O2 — CID 123727747

IUPAC4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide
SMILESCC(Oc1ccc(C(=O)NC(C)(C)C)cc1)C(=CF)CN
InChIInChI=1S/C16H23FN2O2/c1-11(13(9-17)10-18)21-14-7-5-12(6-8-14)15(20)19-16(2,3)4/h5-9,11H,10,18H2,1-4H3,(H,19,20)
InChIKeyRDJOXQJOGYRSNN-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.79
Rot. Bonds5

About 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide

4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide (PubChem CID 123727747) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide
PubChem CID123727747
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide
SMILESCC(Oc1ccc(C(=O)NC(C)(C)C)cc1)C(=CF)CN
InChIInChI=1S/C16H23FN2O2/c1-11(13(9-17)10-18)21-14-7-5-12(6-8-14)15(20)19-16(2,3)4/h5-9,11H,10,18H2,1-4H3,(H,19,20)
InChIKeyRDJOXQJOGYRSNN-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
N-tert-butyl-4-[2-(4-methylphenoxy)propanoylamino]benzamide
CID 17199498
N-tert-butyl-4-(2-fluoroethoxy)benzamide
CID 130197731
4-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzamide
CID 8946463
4-[2-(aminomethyl)-3-chloroprop-2-enoxy]-N-tert-butylbenzamide
CID 123775448
[2-[[4-(tert-butylcarbamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]azanium
CID 148846324
4-[(1E,3E)-3-(aminomethyl)-4-fluorobuta-1,3-dienyl]-N-tert-butylbenzamide;hydrochloride
CID 142524350
N-(2-methylbutan-2-yl)-4-propan-2-yloxybenzamide
CID 56920644
4-butoxy-N-tert-butylbenzamide
CID 60643031
N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide
CID 114314541
(2S)-N-tert-butyl-2-(4-methoxyphenoxy)propanamide
CID 925163
2-[4-[(1S)-1-aminoethyl]phenoxy]-N-tert-butylpropanamide
CID 78933085

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide?
The IUPAC name of 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide (CID 123727747) is 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide.
What is the SMILES notation for 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide?
The canonical SMILES for 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide is CC(Oc1ccc(C(=O)NC(C)(C)C)cc1)C(=CF)CN.
What is the InChIKey of 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide?
The InChIKey is RDJOXQJOGYRSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11(13(9-17)10-18)21-14-7-5-12(6-8-14)15(20)19-16(2,3)4/h5-9,11H,10,18H2,1-4H3,(H,19,20).
What are the key properties of 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide?
4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide has a molecular weight of 294.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-4-fluorobut-3-en-2-yl]oxy-N-tert-butylbenzamide is sourced from PubChem (CID 123727747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).