2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol

C20H22F3NOS — CID 22279822

IUPAC2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C20H22F3NOS/c1-20(24,13-25)12-11-16-9-8-15(26-16)6-4-2-3-5-14-7-10-17(21)19(23)18(14)22/h7-10,25H,2-3,5,11-13,24H2,1H3
InChIKeySLHHKPSRFBCAQB-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.18
Rot. Bonds7

About 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol

2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22279822) has the molecular formula C20H22F3NOS and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID22279822
Molecular FormulaC20H22F3NOS
Molecular Weight381.46 g/mol
Exact Mass381.14
IUPAC Name2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C20H22F3NOS/c1-20(24,13-25)12-11-16-9-8-15(26-16)6-4-2-3-5-14-7-10-17(21)19(23)18(14)22/h7-10,25H,2-3,5,11-13,24H2,1H3
InChIKeySLHHKPSRFBCAQB-UHFFFAOYSA-N
XLogP4.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol (CID 22279822) is 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(C#CCCCc2ccc(F)c(F)c2F)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is SLHHKPSRFBCAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NOS/c1-20(24,13-25)12-11-16-9-8-15(26-16)6-4-2-3-5-14-7-10-17(21)19(23)18(14)22/h7-10,25H,2-3,5,11-13,24H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 381.46 g/mol, XLogP of 4.18, 7 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-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).