(1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol

C13H20FNO — CID 90210064

IUPAC(1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol
SMILESCC(C)(C)c1cc([C@@H](O)CCN)ccc1F
InChIInChI=1S/C13H20FNO/c1-13(2,3)10-8-9(4-5-11(10)14)12(16)6-7-15/h4-5,8,12,16H,6-7,15H2,1-3H3/t12-/m0/s1
InChIKeyKNJUBKQOGPKGBB-LBPRGKRZSA-N
MW225.31 g/mol
LogP2.51
Rot. Bonds3

About (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol

(1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol (PubChem CID 90210064) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol
PubChem CID90210064
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name(1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol
SMILESCC(C)(C)c1cc([C@@H](O)CCN)ccc1F
InChIInChI=1S/C13H20FNO/c1-13(2,3)10-8-9(4-5-11(10)14)12(16)6-7-15/h4-5,8,12,16H,6-7,15H2,1-3H3/t12-/m0/s1
InChIKeyKNJUBKQOGPKGBB-LBPRGKRZSA-N
XLogP2.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol?
The IUPAC name of (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol (CID 90210064) is (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol?
The canonical SMILES for (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol is CC(C)(C)c1cc([C@@H](O)CCN)ccc1F.
What is the InChIKey of (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol?
The InChIKey is KNJUBKQOGPKGBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20FNO/c1-13(2,3)10-8-9(4-5-11(10)14)12(16)6-7-15/h4-5,8,12,16H,6-7,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol?
(1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol has a molecular weight of 225.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-amino-1-(3-tert-butyl-4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 90210064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).