2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol

C16H21F6NO2 — CID 174597211

IUPAC2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(OCCCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F6NO2/c1-14(23,10-24)7-5-11-3-4-13(12(9-11)16(20,21)22)25-8-2-6-15(17,18)19/h3-4,9,24H,2,5-8,10,23H2,1H3
InChIKeyVXDRTCLXQFLTBN-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.07
Rot. Bonds8

About 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol

2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 174597211) has the molecular formula C16H21F6NO2 and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID174597211
Molecular FormulaC16H21F6NO2
Molecular Weight373.34 g/mol
Exact Mass373.15
IUPAC Name2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(OCCCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F6NO2/c1-14(23,10-24)7-5-11-3-4-13(12(9-11)16(20,21)22)25-8-2-6-15(17,18)19/h3-4,9,24H,2,5-8,10,23H2,1H3
InChIKeyVXDRTCLXQFLTBN-UHFFFAOYSA-N
XLogP4.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol (CID 174597211) is 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol is CC(N)(CO)CCc1ccc(OCCCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is VXDRTCLXQFLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6NO2/c1-14(23,10-24)7-5-11-3-4-13(12(9-11)16(20,21)22)25-8-2-6-15(17,18)19/h3-4,9,24H,2,5-8,10,23H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol?
2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 373.34 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 174597211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).