(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine

C12H18FNO — CID 69448650

IUPAC(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1ccc(COC)c(F)c1
InChIInChI=1S/C12H18FNO/c1-3-4-12(14)9-5-6-10(8-15-2)11(13)7-9/h5-7,12H,3-4,8,14H2,1-2H3/t12-/m0/s1
InChIKeyXKIZOGWEUAYTSW-LBPRGKRZSA-N
MW211.28 g/mol
LogP2.77
Rot. Bonds5

About (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine

(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine (PubChem CID 69448650) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine
PubChem CID69448650
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1ccc(COC)c(F)c1
InChIInChI=1S/C12H18FNO/c1-3-4-12(14)9-5-6-10(8-15-2)11(13)7-9/h5-7,12H,3-4,8,14H2,1-2H3/t12-/m0/s1
InChIKeyXKIZOGWEUAYTSW-LBPRGKRZSA-N
XLogP2.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine?
The IUPAC name of (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine (CID 69448650) is (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine is CCC[C@H](N)c1ccc(COC)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine?
The InChIKey is XKIZOGWEUAYTSW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18FNO/c1-3-4-12(14)9-5-6-10(8-15-2)11(13)7-9/h5-7,12H,3-4,8,14H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine?
(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine has a molecular weight of 211.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine is sourced from PubChem (CID 69448650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).