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

C14H22FNO — CID 99822202

IUPAC3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol
SMILESC[C@H](NCCCO)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C14H22FNO/c1-11(16-9-4-10-17)14(2,3)12-5-7-13(15)8-6-12/h5-8,11,16-17H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyLDLBYNDEZVJQTI-NSHDSACASA-N
MW239.33 g/mol
LogP2.46
Rot. Bonds6

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

3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol (PubChem CID 99822202) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol
PubChem CID99822202
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol
SMILESC[C@H](NCCCO)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C14H22FNO/c1-11(16-9-4-10-17)14(2,3)12-5-7-13(15)8-6-12/h5-8,11,16-17H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyLDLBYNDEZVJQTI-NSHDSACASA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol (CID 99822202) is 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol is C[C@H](NCCCO)C(C)(C)c1ccc(F)cc1.
What is the InChIKey of 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol?
The InChIKey is LDLBYNDEZVJQTI-NSHDSACASA-N. The full InChI is InChI=1S/C14H22FNO/c1-11(16-9-4-10-17)14(2,3)12-5-7-13(15)8-6-12/h5-8,11,16-17H,4,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol?
3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol has a molecular weight of 239.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]propan-1-ol is sourced from PubChem (CID 99822202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).