N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide

C14H15F3N2O3 — CID 171883958

IUPACN-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H15F3N2O3/c1-8(20)19-5-4-12(21)13(22)11-3-2-10(14(15,16)17)6-9(11)7-18/h2-3,6,12-13,21-22H,4-5H2,1H3,(H,19,20)
InChIKeyKEDODTKLDOHRON-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.50
Rot. Bonds5

About N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide

N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171883958) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171883958
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC NameN-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H15F3N2O3/c1-8(20)19-5-4-12(21)13(22)11-3-2-10(14(15,16)17)6-9(11)7-18/h2-3,6,12-13,21-22H,4-5H2,1H3,(H,19,20)
InChIKeyKEDODTKLDOHRON-UHFFFAOYSA-N
XLogP1.50
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171883958) is N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is KEDODTKLDOHRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-8(20)19-5-4-12(21)13(22)11-3-2-10(14(15,16)17)6-9(11)7-18/h2-3,6,12-13,21-22H,4-5H2,1H3,(H,19,20).
What are the key properties of N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 316.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).