tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate

C16H29F3N2O2 — CID 107247100

IUPACtert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate
SMILESCC(CCNC1CCCCC1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29F3N2O2/c1-11(21-14(22)23-15(2,3)4)9-10-20-13-8-6-5-7-12(13)16(17,18)19/h11-13,20H,5-10H2,1-4H3,(H,21,22)
InChIKeyAGTSTRFLDHDGDM-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate

tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate (PubChem CID 107247100) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate
PubChem CID107247100
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate
SMILESCC(CCNC1CCCCC1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29F3N2O2/c1-11(21-14(22)23-15(2,3)4)9-10-20-13-8-6-5-7-12(13)16(17,18)19/h11-13,20H,5-10H2,1-4H3,(H,21,22)
InChIKeyAGTSTRFLDHDGDM-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate
CID 2756045
1,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate
CID 21882540
tert-butyl N-[3-(aminomethyl)cyclohexyl]carbamate
CID 22713997
(3-Trifluoromethyl-piperidin-4-YL)-carbamic acid tert-butyl ester
CID 53414531
rac-tert-butyl N-{[(1r,4r)-4-(methylamino)cyclohexyl]methyl}carbamate
CID 58962901
tert-Butyl ((1R,2S)-2-(aminomethyl)cyclohexyl)carbamate
CID 68007523
tert-butyl N-[(3-aminocyclohexyl)methyl]carbamate
CID 69202622
tert-butyl N-(2-(aminomethyl)cyclohexyl)carbamate
CID 69840624
[4beta-(Trifluoromethyl)cyclohexane-1beta-yl]carbamic acid tert-butyl ester
CID 60872775
tert-butyl N-((2-aminocyclohexyl)methyl)carbamate
CID 50986498
rac-tert-butyl N-{[(1R,2R)-2-aminocyclohexyl]methyl}carbamate
CID 52421365
rac-tert-butyl N-(((2R,3R)-2-(trifluoromethyl)piperidin-3-yl)methyl)carbamate
CID 122163409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate (CID 107247100) is tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate is CC(CCNC1CCCCC1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate?
The InChIKey is AGTSTRFLDHDGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-11(21-14(22)23-15(2,3)4)9-10-20-13-8-6-5-7-12(13)16(17,18)19/h11-13,20H,5-10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate?
tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(trifluoromethyl)cyclohexyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 107247100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).