butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate

C16H20F6N2O3 — CID 2729327

IUPACbutyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate
SMILESCCCCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6N2O3/c1-2-3-9-27-13(26)24-14(15(17,18)19,16(20,21)22)23-10-12(25)11-7-5-4-6-8-11/h4-8,12,23,25H,2-3,9-10H2,1H3,(H,24,26)
InChIKeyXWKRSPNZZZYOBC-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.66
Rot. Bonds8

About butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate

butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate (PubChem CID 2729327) has the molecular formula C16H20F6N2O3 and a molecular weight of 402.34 g/mol. Its IUPAC name is butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate
PubChem CID2729327
Molecular FormulaC16H20F6N2O3
Molecular Weight402.34 g/mol
Exact Mass402.14
IUPAC Namebutyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate
SMILESCCCCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6N2O3/c1-2-3-9-27-13(26)24-14(15(17,18)19,16(20,21)22)23-10-12(25)11-7-5-4-6-8-11/h4-8,12,23,25H,2-3,9-10H2,1H3,(H,24,26)
InChIKeyXWKRSPNZZZYOBC-UHFFFAOYSA-N
XLogP3.66
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate?
The IUPAC name of butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate (CID 2729327) is butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate?
The canonical SMILES for butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate is CCCCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate?
The InChIKey is XWKRSPNZZZYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N2O3/c1-2-3-9-27-13(26)24-14(15(17,18)19,16(20,21)22)23-10-12(25)11-7-5-4-6-8-11/h4-8,12,23,25H,2-3,9-10H2,1H3,(H,24,26).
What are the key properties of butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate?
butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate has a molecular weight of 402.34 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1,1,1,3,3,3-hexafluoro-2-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 2729327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).