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

C11H11BrFN — CID 170466096

IUPAC[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
SMILESNCc1ccc(C#CCCBr)cc1F
InChIInChI=1S/C11H11BrFN/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7H,2,6,8,14H2
InChIKeyVVWUDUSIVCIPON-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.42
Rot. Bonds2

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

[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine (PubChem CID 170466096) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
PubChem CID170466096
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
SMILESNCc1ccc(C#CCCBr)cc1F
InChIInChI=1S/C11H11BrFN/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7H,2,6,8,14H2
InChIKeyVVWUDUSIVCIPON-UHFFFAOYSA-N
XLogP2.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.42
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-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
CID 170465611
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970014
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
4-(4-fluorophenyl)but-3-yn-1-amine
CID 116641342
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
CID 169486373
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine?
The IUPAC name of [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine (CID 170466096) is [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine.
What is the SMILES notation for [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine?
The canonical SMILES for [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine is NCc1ccc(C#CCCBr)cc1F.
What is the InChIKey of [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine?
The InChIKey is VVWUDUSIVCIPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/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-bromobut-1-ynyl)-2-fluorophenyl]methanamine?
[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine has a molecular weight of 256.12 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine is sourced from PubChem (CID 170466096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).