2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C22H23F6NOS — CID 22279815

IUPAC2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H23F6NOS/c1-20(29,14-30)12-11-17-9-8-16(31-17)6-4-2-3-5-15-7-10-18(21(23,24)25)19(13-15)22(26,27)28/h7-10,13,30H,2-3,5,11-12,14,29H2,1H3
InChIKeyWFYLMJILBWBFBU-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.80
Rot. Bonds7

About 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279815) has the molecular formula C22H23F6NOS and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279815
Molecular FormulaC22H23F6NOS
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Name2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H23F6NOS/c1-20(29,14-30)12-11-17-9-8-16(31-17)6-4-2-3-5-15-7-10-18(21(23,24)25)19(13-15)22(26,27)28/h7-10,13,30H,2-3,5,11-12,14,29H2,1H3
InChIKeyWFYLMJILBWBFBU-UHFFFAOYSA-N
XLogP5.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279815) is 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is WFYLMJILBWBFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NOS/c1-20(29,14-30)12-11-17-9-8-16(31-17)6-4-2-3-5-15-7-10-18(21(23,24)25)19(13-15)22(26,27)28/h7-10,13,30H,2-3,5,11-12,14,29H2,1H3.
What are the key properties of 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 463.49 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[5-[3,4-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).