tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride

C23H31ClF6N4O4 — CID 157363354

IUPACtert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccnc(OCCC(F)(F)F)c1.Cl.NCc1ccnc(OCCC(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O3.C9H11F3N2O.ClH/c1-13(2,3)22-12(20)19-9-10-4-6-18-11(8-10)21-7-5-14(15,16)17;10-9(11,12)2-4-15-8-5-7(6-13)1-3-14-8;/h4,6,8H,5,7,9H2,1-3H3,(H,19,20);1,3,5H,2,4,6,13H2;1H
InChIKeyBIWWWSNQRJXKCT-UHFFFAOYSA-N
MW576.97 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride

tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride (PubChem CID 157363354) has the molecular formula C23H31ClF6N4O4 and a molecular weight of 576.97 g/mol. Its IUPAC name is tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride
PubChem CID157363354
Molecular FormulaC23H31ClF6N4O4
Molecular Weight576.97 g/mol
Exact Mass576.19
IUPAC Nametert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccnc(OCCC(F)(F)F)c1.Cl.NCc1ccnc(OCCC(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O3.C9H11F3N2O.ClH/c1-13(2,3)22-12(20)19-9-10-4-6-18-11(8-10)21-7-5-14(15,16)17;10-9(11,12)2-4-15-8-5-7(6-13)1-3-14-8;/h4,6,8H,5,7,9H2,1-3H3,(H,19,20);1,3,5H,2,4,6,13H2;1H
InChIKeyBIWWWSNQRJXKCT-UHFFFAOYSA-N
XLogP5.73
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
ethane;2-(3-fluorophenyl)-N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]acetamide
CID 171787042
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;dihydrochloride
CID 154617782
tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
CID 175940431
5-amino-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]benzamide;dihydrochloride
CID 120641796
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate
CID 158824393
[2-(2-fluoroethoxy)-4-pyridinyl]methanamine
CID 171787152
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride (CID 157363354) is tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)NCc1ccnc(OCCC(F)(F)F)c1.Cl.NCc1ccnc(OCCC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride?
The InChIKey is BIWWWSNQRJXKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3.C9H11F3N2O.ClH/c1-13(2,3)22-12(20)19-9-10-4-6-18-11(8-10)21-7-5-14(15,16)17;10-9(11,12)2-4-15-8-5-7(6-13)1-3-14-8;/h4,6,8H,5,7,9H2,1-3H3,(H,19,20);1,3,5H,2,4,6,13H2;1H.
What are the key properties of tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride?
tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 576.97 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 157363354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).