2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate

C16H22F3NO2 — CID 121308537

IUPAC2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate
SMILESCCC(C)c1ccc(NCCCC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO2/c1-3-12(2)13-6-8-14(9-7-13)20-10-4-5-15(21)22-11-16(17,18)19/h6-9,12,20H,3-5,10-11H2,1-2H3
InChIKeyBTTBZKYTUJGGOA-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.50
Rot. Bonds8

About 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate

2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate (PubChem CID 121308537) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate
PubChem CID121308537
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate
SMILESCCC(C)c1ccc(NCCCC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO2/c1-3-12(2)13-6-8-14(9-7-13)20-10-4-5-15(21)22-11-16(17,18)19/h6-9,12,20H,3-5,10-11H2,1-2H3
InChIKeyBTTBZKYTUJGGOA-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308556
2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate
CID 118099311
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
CID 3555461
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
CID 41098265
4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491160
1-butan-2-yl-4-[1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 20771640
ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
CID 64579141
2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide
CID 40803185

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate (CID 121308537) is 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate is CCC(C)c1ccc(NCCCC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate?
The InChIKey is BTTBZKYTUJGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-3-12(2)13-6-8-14(9-7-13)20-10-4-5-15(21)22-11-16(17,18)19/h6-9,12,20H,3-5,10-11H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate?
2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate has a molecular weight of 317.35 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate is sourced from PubChem (CID 121308537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).