(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol

C9H11BrF3NOS — CID 90303191

IUPAC(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol
SMILESC[C@](N)(C[C@H](O)C(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C9H11BrF3NOS/c1-8(14,3-6(15)9(11,12)13)7-2-5(10)4-16-7/h2,4,6,15H,3,14H2,1H3/t6-,8-/m0/s1
InChIKeyGZRVGUCDOWOELW-XPUUQOCRSA-N
MW318.16 g/mol
LogP3.00
Rot. Bonds3

About (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol

(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol (PubChem CID 90303191) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol
PubChem CID90303191
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC Name(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol
SMILESC[C@](N)(C[C@H](O)C(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C9H11BrF3NOS/c1-8(14,3-6(15)9(11,12)13)7-2-5(10)4-16-7/h2,4,6,15H,3,14H2,1H3/t6-,8-/m0/s1
InChIKeyGZRVGUCDOWOELW-XPUUQOCRSA-N
XLogP3.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.00
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-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol?
The IUPAC name of (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol (CID 90303191) is (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol.
What is the SMILES notation for (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol?
The canonical SMILES for (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol is C[C@](N)(C[C@H](O)C(F)(F)F)c1cc(Br)cs1.
What is the InChIKey of (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol?
The InChIKey is GZRVGUCDOWOELW-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c1-8(14,3-6(15)9(11,12)13)7-2-5(10)4-16-7/h2,4,6,15H,3,14H2,1H3/t6-,8-/m0/s1.
What are the key properties of (2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol?
(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol has a molecular weight of 318.16 g/mol, XLogP of 3.00, 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-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol is sourced from PubChem (CID 90303191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).