N-butyl-3-fluoro-4-(methoxymethyl)aniline

C12H18FNO — CID 146613356

IUPACN-butyl-3-fluoro-4-(methoxymethyl)aniline
SMILESCCCCNc1ccc(COC)c(F)c1
InChIInChI=1S/C12H18FNO/c1-3-4-7-14-11-6-5-10(9-15-2)12(13)8-11/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyRDMTZLPAKZKARY-UHFFFAOYSA-N
MW211.28 g/mol
LogP3.18
Rot. Bonds6

About N-butyl-3-fluoro-4-(methoxymethyl)aniline

N-butyl-3-fluoro-4-(methoxymethyl)aniline (PubChem CID 146613356) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is N-butyl-3-fluoro-4-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-butyl-3-fluoro-4-(methoxymethyl)aniline
PubChem CID146613356
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC NameN-butyl-3-fluoro-4-(methoxymethyl)aniline
SMILESCCCCNc1ccc(COC)c(F)c1
InChIInChI=1S/C12H18FNO/c1-3-4-7-14-11-6-5-10(9-15-2)12(13)8-11/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyRDMTZLPAKZKARY-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 N-butyl-3-fluoro-4-(methoxymethyl)aniline?
The IUPAC name of N-butyl-3-fluoro-4-(methoxymethyl)aniline (CID 146613356) is N-butyl-3-fluoro-4-(methoxymethyl)aniline.
What is the SMILES notation for N-butyl-3-fluoro-4-(methoxymethyl)aniline?
The canonical SMILES for N-butyl-3-fluoro-4-(methoxymethyl)aniline is CCCCNc1ccc(COC)c(F)c1.
What is the InChIKey of N-butyl-3-fluoro-4-(methoxymethyl)aniline?
The InChIKey is RDMTZLPAKZKARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-3-4-7-14-11-6-5-10(9-15-2)12(13)8-11/h5-6,8,14H,3-4,7,9H2,1-2H3.
What are the key properties of N-butyl-3-fluoro-4-(methoxymethyl)aniline?
N-butyl-3-fluoro-4-(methoxymethyl)aniline has a molecular weight of 211.28 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-fluoro-4-(methoxymethyl)aniline is sourced from PubChem (CID 146613356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).