1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate

C14H13F6NO3 — CID 87793467

IUPAC1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate
SMILESCCC(OC(=O)C(F)(F)F)c1cccc(N(C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO3/c1-3-10(24-12(23)14(18,19)20)8-5-4-6-9(7-8)21(2)11(22)13(15,16)17/h4-7,10H,3H2,1-2H3
InChIKeyACRGAHCOHHSIOQ-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.77
Rot. Bonds4

About 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate

1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate (PubChem CID 87793467) has the molecular formula C14H13F6NO3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate
PubChem CID87793467
Molecular FormulaC14H13F6NO3
Molecular Weight357.25 g/mol
Exact Mass357.08
IUPAC Name1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate
SMILESCCC(OC(=O)C(F)(F)F)c1cccc(N(C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO3/c1-3-10(24-12(23)14(18,19)20)8-5-4-6-9(7-8)21(2)11(22)13(15,16)17/h4-7,10H,3H2,1-2H3
InChIKeyACRGAHCOHHSIOQ-UHFFFAOYSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-(3-methoxyphenyl)-N-methylacetamide
CID 64593233
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
2,2,2-trifluoro-N-methyl-N-(3-prop-2-enoxyphenyl)acetamide
CID 91684287
[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate
CID 169224463
N-[4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91720800
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91677432
CID 23561708
CID 23561708
N-[7-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-2,2,2-trifluoro-N-methylacetamide
CID 142211407
[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
CID 143116125
1-O-(1-phenylpropyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91722995
methyl-(3-pentan-2-ylphenyl)carbamic acid
CID 57234831
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate (CID 87793467) is 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate is CCC(OC(=O)C(F)(F)F)c1cccc(N(C)C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate?
The InChIKey is ACRGAHCOHHSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3/c1-3-10(24-12(23)14(18,19)20)8-5-4-6-9(7-8)21(2)11(22)13(15,16)17/h4-7,10H,3H2,1-2H3.
What are the key properties of 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate?
1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate has a molecular weight of 357.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87793467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).