3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine

C12H18FNO — CID 117302072

IUPAC3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
SMILESCOCc1cccc(C(C)CCN)c1F
InChIInChI=1S/C12H18FNO/c1-9(6-7-14)11-5-3-4-10(8-15-2)12(11)13/h3-5,9H,6-8,14H2,1-2H3
InChIKeyPKTBIHFNVCZTJM-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine

3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine (PubChem CID 117302072) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
PubChem CID117302072
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
SMILESCOCc1cccc(C(C)CCN)c1F
InChIInChI=1S/C12H18FNO/c1-9(6-7-14)11-5-3-4-10(8-15-2)12(11)13/h3-5,9H,6-8,14H2,1-2H3
InChIKeyPKTBIHFNVCZTJM-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-3-(methoxymethyl)phenyl]propan-1-amine
CID 117287255
3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
CID 117366811
1-[2-fluoro-3-(methoxymethyl)phenyl]ethanol
CID 117279865
2-[2-fluoro-3-(methoxymethyl)phenyl]ethanamine
CID 117279565
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599
1-[2-fluoro-3-(methoxymethyl)phenyl]propan-2-amine
CID 117287115
2-(1-aminopropan-2-yl)-6-(methoxymethyl)phenol
CID 83879383
2-(4-aminobutan-2-yl)-6-ethylphenol
CID 117284201
CID 88945254
CID 88945254
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
1-(2,3-difluorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]ethanamine
CID 103924687
[2,6-bis(methoxymethyl)phenyl]methanamine;hydrochloride
CID 19835696

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
The IUPAC name of 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine (CID 117302072) is 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine is COCc1cccc(C(C)CCN)c1F.
What is the InChIKey of 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
The InChIKey is PKTBIHFNVCZTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-9(6-7-14)11-5-3-4-10(8-15-2)12(11)13/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine has a molecular weight of 211.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117302072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).