(2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol

C12H16FNO — CID 58900122

IUPAC(2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)/N=C/c1cccc(F)c1
InChIInChI=1S/C12H16FNO/c1-9(2)12(8-15)14-7-10-4-3-5-11(13)6-10/h3-7,9,12,15H,8H2,1-2H3/b14-7+/t12-/m1/s1
InChIKeyCKBOJQAGHMAJAJ-CWZJEYLYSA-N
MW209.26 g/mol
LogP2.26
Rot. Bonds4

About (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol

(2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol (PubChem CID 58900122) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol
PubChem CID58900122
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)/N=C/c1cccc(F)c1
InChIInChI=1S/C12H16FNO/c1-9(2)12(8-15)14-7-10-4-3-5-11(13)6-10/h3-7,9,12,15H,8H2,1-2H3/b14-7+/t12-/m1/s1
InChIKeyCKBOJQAGHMAJAJ-CWZJEYLYSA-N
XLogP2.26
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol (CID 58900122) is (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)/N=C/c1cccc(F)c1.
What is the InChIKey of (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
The InChIKey is CKBOJQAGHMAJAJ-CWZJEYLYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-9(2)12(8-15)14-7-10-4-3-5-11(13)6-10/h3-7,9,12,15H,8H2,1-2H3/b14-7+/t12-/m1/s1.
What are the key properties of (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
(2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol has a molecular weight of 209.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol is sourced from PubChem (CID 58900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).