tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate

C15H28F2N2O2 — CID 67189119

IUPACtert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate
SMILESCNCC(CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28F2N2O2/c1-14(2,3)21-13(20)19-12(10-18-4)9-11-5-7-15(16,17)8-6-11/h11-12,18H,5-10H2,1-4H3,(H,19,20)
InChIKeyHHZDHRDUKJNHBE-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate (PubChem CID 67189119) has the molecular formula C15H28F2N2O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate
PubChem CID67189119
Molecular FormulaC15H28F2N2O2
Molecular Weight306.40 g/mol
Exact Mass306.21
IUPAC Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate
SMILESCNCC(CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28F2N2O2/c1-14(2,3)21-13(20)19-12(10-18-4)9-11-5-7-15(16,17)8-6-11/h11-12,18H,5-10H2,1-4H3,(H,19,20)
InChIKeyHHZDHRDUKJNHBE-UHFFFAOYSA-N
XLogP3.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate (CID 67189119) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate is CNCC(CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate?
The InChIKey is HHZDHRDUKJNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2N2O2/c1-14(2,3)21-13(20)19-12(10-18-4)9-11-5-7-15(16,17)8-6-11/h11-12,18H,5-10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate?
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate has a molecular weight of 306.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate is sourced from PubChem (CID 67189119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).