(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate

C16H22F3NO2 — CID 162409578

IUPAC(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)CC(CCc1ccccc1)OC(=O)NCC(F)(F)F
InChIInChI=1S/C16H22F3NO2/c1-12(2)10-14(9-8-13-6-4-3-5-7-13)22-15(21)20-11-16(17,18)19/h3-7,12,14H,8-11H2,1-2H3,(H,20,21)
InChIKeyWIQGEEISZKTNAB-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.32
Rot. Bonds7

About (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate

(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 162409578) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate
PubChem CID162409578
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)CC(CCc1ccccc1)OC(=O)NCC(F)(F)F
InChIInChI=1S/C16H22F3NO2/c1-12(2)10-14(9-8-13-6-4-3-5-7-13)22-15(21)20-11-16(17,18)19/h3-7,12,14H,8-11H2,1-2H3,(H,20,21)
InChIKeyWIQGEEISZKTNAB-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate (CID 162409578) is (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate is CC(C)CC(CCc1ccccc1)OC(=O)NCC(F)(F)F.
What is the InChIKey of (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WIQGEEISZKTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-12(2)10-14(9-8-13-6-4-3-5-7-13)22-15(21)20-11-16(17,18)19/h3-7,12,14H,8-11H2,1-2H3,(H,20,21).
What are the key properties of (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate?
(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 317.35 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 162409578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).