tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate

C25H26F9NO4 — CID 59192778

IUPACtert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(CNCCC(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H26F9NO4/c1-21(2,3)39-20(36)14-22(15-35-11-10-23(26,27)28,16-6-4-8-18(12-16)37-24(29,30)31)17-7-5-9-19(13-17)38-25(32,33)34/h4-9,12-13,35H,10-11,14-15H2,1-3H3
InChIKeyTVKVIBRKRIEHAV-UHFFFAOYSA-N
MW575.47 g/mol
LogP7.04
Rot. Bonds10

About tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate

tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate (PubChem CID 59192778) has the molecular formula C25H26F9NO4 and a molecular weight of 575.47 g/mol. Its IUPAC name is tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
PubChem CID59192778
Molecular FormulaC25H26F9NO4
Molecular Weight575.47 g/mol
Exact Mass575.17
IUPAC Nametert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(CNCCC(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H26F9NO4/c1-21(2,3)39-20(36)14-22(15-35-11-10-23(26,27)28,16-6-4-8-18(12-16)37-24(29,30)31)17-7-5-9-19(13-17)38-25(32,33)34/h4-9,12-13,35H,10-11,14-15H2,1-3H3
InChIKeyTVKVIBRKRIEHAV-UHFFFAOYSA-N
XLogP7.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
CID 154233325
N-tert-butyl-3-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81022570
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
CID 123725264
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
4-methoxy-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 55131912
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 176659769
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
CID 19001931
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
The IUPAC name of tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate (CID 59192778) is tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate.
What is the SMILES notation for tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
The canonical SMILES for tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate is CC(C)(C)OC(=O)CC(CNCCC(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
The InChIKey is TVKVIBRKRIEHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F9NO4/c1-21(2,3)39-20(36)14-22(15-35-11-10-23(26,27)28,16-6-4-8-18(12-16)37-24(29,30)31)17-7-5-9-19(13-17)38-25(32,33)34/h4-9,12-13,35H,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate has a molecular weight of 575.47 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate is sourced from PubChem (CID 59192778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).