2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate

C14H18F3NO3 — CID 142257655

IUPAC2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate
SMILESCC(=O)OCCNc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3/c1-11(19)20-10-8-18-12-3-5-13(6-4-12)21-9-2-7-14(15,16)17/h3-6,18H,2,7-10H2,1H3
InChIKeyCOIACQYYXIYZCK-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.38
Rot. Bonds8

About 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate

2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate (PubChem CID 142257655) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate
PubChem CID142257655
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate
SMILESCC(=O)OCCNc1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3/c1-11(19)20-10-8-18-12-3-5-13(6-4-12)21-9-2-7-14(15,16)17/h3-6,18H,2,7-10H2,1H3
InChIKeyCOIACQYYXIYZCK-UHFFFAOYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
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2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
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N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
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4-[3-(4-tert-butylanilino)propoxy]benzoic acid
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1-[4-[3-(4-fluorophenoxy)propylamino]phenyl]ethanone
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1-[4-[2-(4-chlorophenoxy)ethylamino]phenyl]ethanone
CID 82095847
N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid
CID 160585625
4-[2-(4-methoxyanilino)ethoxy]phenol
CID 71735773

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate?
The IUPAC name of 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate (CID 142257655) is 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate is CC(=O)OCCNc1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate?
The InChIKey is COIACQYYXIYZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-11(19)20-10-8-18-12-3-5-13(6-4-12)21-9-2-7-14(15,16)17/h3-6,18H,2,7-10H2,1H3.
What are the key properties of 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate?
2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate has a molecular weight of 305.30 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate is sourced from PubChem (CID 142257655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).