(1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol

C14H22FNO2 — CID 164684529

IUPAC(1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)C([C@@H](O)c1ccc(F)cc1)N(O)C(C)C
InChIInChI=1S/C14H22FNO2/c1-9(2)13(16(18)10(3)4)14(17)11-5-7-12(15)8-6-11/h5-10,13-14,17-18H,1-4H3/t13?,14-/m0/s1
InChIKeyDDYZBLFBALTQAC-KZUDCZAMSA-N
MW255.33 g/mol
LogP2.98
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol

(1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol (PubChem CID 164684529) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol
PubChem CID164684529
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name(1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)C([C@@H](O)c1ccc(F)cc1)N(O)C(C)C
InChIInChI=1S/C14H22FNO2/c1-9(2)13(16(18)10(3)4)14(17)11-5-7-12(15)8-6-11/h5-10,13-14,17-18H,1-4H3/t13?,14-/m0/s1
InChIKeyDDYZBLFBALTQAC-KZUDCZAMSA-N
XLogP2.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol (CID 164684529) is (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol is CC(C)C([C@@H](O)c1ccc(F)cc1)N(O)C(C)C.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol?
The InChIKey is DDYZBLFBALTQAC-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-9(2)13(16(18)10(3)4)14(17)11-5-7-12(15)8-6-11/h5-10,13-14,17-18H,1-4H3/t13?,14-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol?
(1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol has a molecular weight of 255.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-[hydroxy(propan-2-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 164684529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).