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

C12H16FNO — CID 69397670

IUPAC(1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol
SMILESCC(C)C[C@H](O)N=Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO/c1-9(2)6-12(15)14-8-10-4-3-5-11(13)7-10/h3-5,7-9,12,15H,6H2,1-2H3/t12-/m0/s1
InChIKeyFDDRCWIBQWRHFU-LBPRGKRZSA-N
MW209.26 g/mol
LogP2.61
Rot. Bonds4

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

(1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol (PubChem CID 69397670) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol
PubChem CID69397670
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol
SMILESCC(C)C[C@H](O)N=Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO/c1-9(2)6-12(15)14-8-10-4-3-5-11(13)7-10/h3-5,7-9,12,15H,6H2,1-2H3/t12-/m0/s1
InChIKeyFDDRCWIBQWRHFU-LBPRGKRZSA-N
XLogP2.61
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 ≤ 52.61
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 (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
The IUPAC name of (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol (CID 69397670) is (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol.
What is the SMILES notation for (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
The canonical SMILES for (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol is CC(C)C[C@H](O)N=Cc1cccc(F)c1.
What is the InChIKey of (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
The InChIKey is FDDRCWIBQWRHFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16FNO/c1-9(2)6-12(15)14-8-10-4-3-5-11(13)7-10/h3-5,7-9,12,15H,6H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol?
(1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol has a molecular weight of 209.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3-fluorophenyl)methylideneamino]-3-methylbutan-1-ol is sourced from PubChem (CID 69397670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).