(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol

C12H15F4NO — CID 90303129

IUPAC(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol
SMILESCc1ccc([C@@](C)(N)C[C@H](O)C(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-7-3-4-8(9(13)5-7)11(2,17)6-10(18)12(14,15)16/h3-5,10,18H,6,17H2,1-2H3/t10-,11-/m0/s1
InChIKeyROPNXEWVYUDDNB-QWRGUYRKSA-N
MW265.25 g/mol
LogP2.62
Rot. Bonds3

About (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol

(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol (PubChem CID 90303129) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol
PubChem CID90303129
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol
SMILESCc1ccc([C@@](C)(N)C[C@H](O)C(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-7-3-4-8(9(13)5-7)11(2,17)6-10(18)12(14,15)16/h3-5,10,18H,6,17H2,1-2H3/t10-,11-/m0/s1
InChIKeyROPNXEWVYUDDNB-QWRGUYRKSA-N
XLogP2.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol?
The IUPAC name of (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol (CID 90303129) is (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol.
What is the SMILES notation for (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol?
The canonical SMILES for (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol is Cc1ccc([C@@](C)(N)C[C@H](O)C(F)(F)F)c(F)c1.
What is the InChIKey of (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol?
The InChIKey is ROPNXEWVYUDDNB-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-7-3-4-8(9(13)5-7)11(2,17)6-10(18)12(14,15)16/h3-5,10,18H,6,17H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol?
(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol has a molecular weight of 265.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol is sourced from PubChem (CID 90303129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).