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

C11H11ClFN — CID 170467770

IUPAC[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
SMILESNCc1ccc(C#CCCCl)cc1F
InChIInChI=1S/C11H11ClFN/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7H,2,6,8,14H2
InChIKeyIYQOBVIBFSMTTJ-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.26
Rot. Bonds2

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

[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine (PubChem CID 170467770) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
PubChem CID170467770
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
SMILESNCc1ccc(C#CCCCl)cc1F
InChIInChI=1S/C11H11ClFN/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7H,2,6,8,14H2
InChIKeyIYQOBVIBFSMTTJ-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

[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170466096
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
CID 169486373
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
4-(4-chlorobut-1-ynyl)-2-ethylaniline
CID 170467779
5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
CID 170467694
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine?
The IUPAC name of [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine (CID 170467770) is [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine.
What is the SMILES notation for [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine?
The canonical SMILES for [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine is NCc1ccc(C#CCCCl)cc1F.
What is the InChIKey of [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine?
The InChIKey is IYQOBVIBFSMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7H,2,6,8,14H2.
What are the key properties of [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine?
[4-(4-chlorobut-1-ynyl)-2-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 [4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine is sourced from PubChem (CID 170467770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).