[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine

C11H11ClFN — CID 170467749

IUPAC[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
SMILESNCc1cc(F)ccc1C#CCCCl
InChIInChI=1S/C11H11ClFN/c12-6-2-1-3-9-4-5-11(13)7-10(9)8-14/h4-5,7H,2,6,8,14H2
InChIKeyHVNGYRXYFREMSI-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.26
Rot. Bonds2

About [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine

[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine (PubChem CID 170467749) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
PubChem CID170467749
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
SMILESNCc1cc(F)ccc1C#CCCCl
InChIInChI=1S/C11H11ClFN/c12-6-2-1-3-9-4-5-11(13)7-10(9)8-14/h4-5,7H,2,6,8,14H2
InChIKeyHVNGYRXYFREMSI-UHFFFAOYSA-N
XLogP2.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464291
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
CID 83161823
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine
CID 116641453
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
CID 107051722
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine?
The IUPAC name of [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine (CID 170467749) is [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine.
What is the SMILES notation for [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine?
The canonical SMILES for [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine is NCc1cc(F)ccc1C#CCCCl.
What is the InChIKey of [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine?
The InChIKey is HVNGYRXYFREMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c12-6-2-1-3-9-4-5-11(13)7-10(9)8-14/h4-5,7H,2,6,8,14H2.
What are the key properties of [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine?
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine has a molecular weight of 211.67 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine is sourced from PubChem (CID 170467749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).