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

C16H29F3N2O2 — CID 107251355

IUPACtert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N2O2/c1-5-12(10-20-14(22)23-15(2,3)4)21-13-8-6-11(7-9-13)16(17,18)19/h11-13,21H,5-10H2,1-4H3,(H,20,22)
InChIKeyBLWIMGGJDGYGME-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.00
Rot. Bonds5

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

tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate (PubChem CID 107251355) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate
PubChem CID107251355
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N2O2/c1-5-12(10-20-14(22)23-15(2,3)4)21-13-8-6-11(7-9-13)16(17,18)19/h11-13,21H,5-10H2,1-4H3,(H,20,22)
InChIKeyBLWIMGGJDGYGME-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-[2-[[3-(2-methylpropyl)cyclohexyl]amino]butyl]carbamate
CID 107428869
tert-butyl N-[2-[(2-methyloxolan-3-yl)amino]butyl]carbamate
CID 107251219
tert-butyl N-[2-[(1-methylpiperidin-3-yl)amino]butyl]carbamate
CID 107251060
tert-butyl N-[2-[(2-methylcyclohexyl)amino]butyl]carbamate
CID 107250925
tert-butyl N-[2-[(4-ethylcycloheptyl)amino]pentyl]carbamate
CID 107253652
tert-butyl N-[2-[(2-tert-butylcyclohexyl)amino]butyl]carbamate
CID 107250829
tert-butyl N-[2-[(4-methylcycloheptyl)amino]pentyl]carbamate
CID 107253589
tert-butyl N-[2-(cyclohexylmethylamino)butyl]carbamate
CID 107250927
tert-butyl N-[2-(cyclohexylamino)-4-methylpentyl]carbamate
CID 107252262
tert-butyl N-[2-(cycloheptylamino)hexyl]carbamate
CID 107256430
tert-butyl N-[2-cyclohexyl-2-(pentan-3-ylamino)ethyl]carbamate
CID 107252504
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate (CID 107251355) is tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate is CCC(CNC(=O)OC(C)(C)C)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate?
The InChIKey is BLWIMGGJDGYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-5-12(10-20-14(22)23-15(2,3)4)21-13-8-6-11(7-9-13)16(17,18)19/h11-13,21H,5-10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate?
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]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-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate is sourced from PubChem (CID 107251355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).