(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol

C10H14F3NOS — CID 90308209

IUPAC(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol
SMILESCc1csc([C@@](C)(N)C[C@H](O)C(F)(F)F)c1
InChIInChI=1S/C10H14F3NOS/c1-6-3-8(16-5-6)9(2,14)4-7(15)10(11,12)13/h3,5,7,15H,4,14H2,1-2H3/t7-,9-/m0/s1
InChIKeyNCPQTUCJKVOUAS-CBAPKCEASA-N
MW253.29 g/mol
LogP2.54
Rot. Bonds3

About (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol

(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol (PubChem CID 90308209) has the molecular formula C10H14F3NOS and a molecular weight of 253.29 g/mol. Its IUPAC name is (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol
PubChem CID90308209
Molecular FormulaC10H14F3NOS
Molecular Weight253.29 g/mol
Exact Mass253.07
IUPAC Name(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol
SMILESCc1csc([C@@](C)(N)C[C@H](O)C(F)(F)F)c1
InChIInChI=1S/C10H14F3NOS/c1-6-3-8(16-5-6)9(2,14)4-7(15)10(11,12)13/h3,5,7,15H,4,14H2,1-2H3/t7-,9-/m0/s1
InChIKeyNCPQTUCJKVOUAS-CBAPKCEASA-N
XLogP2.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol?
The IUPAC name of (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol (CID 90308209) is (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol.
What is the SMILES notation for (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol?
The canonical SMILES for (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol is Cc1csc([C@@](C)(N)C[C@H](O)C(F)(F)F)c1.
What is the InChIKey of (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol?
The InChIKey is NCPQTUCJKVOUAS-CBAPKCEASA-N. The full InChI is InChI=1S/C10H14F3NOS/c1-6-3-8(16-5-6)9(2,14)4-7(15)10(11,12)13/h3,5,7,15H,4,14H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol?
(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol has a molecular weight of 253.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol is sourced from PubChem (CID 90308209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).