1-(5-chloro-2-fluorophenyl)but-3-en-1-amine

C10H11ClFN — CID 55270710

IUPAC1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1cc(Cl)ccc1F
InChIInChI=1S/C10H11ClFN/c1-2-3-10(13)8-6-7(11)4-5-9(8)12/h2,4-6,10H,1,3,13H2
InChIKeyXBJMJGMQORCXAM-UHFFFAOYSA-N
MW199.66 g/mol
LogP3.06
Rot. Bonds3

About 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine

1-(5-chloro-2-fluorophenyl)but-3-en-1-amine (PubChem CID 55270710) has the molecular formula C10H11ClFN and a molecular weight of 199.66 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
PubChem CID55270710
Molecular FormulaC10H11ClFN
Molecular Weight199.66 g/mol
Exact Mass199.06
IUPAC Name1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1cc(Cl)ccc1F
InChIInChI=1S/C10H11ClFN/c1-2-3-10(13)8-6-7(11)4-5-9(8)12/h2,4-6,10H,1,3,13H2
InChIKeyXBJMJGMQORCXAM-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
CID 130691292
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171216230

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine (CID 55270710) is 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine is C=CCC(N)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine?
The InChIKey is XBJMJGMQORCXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN/c1-2-3-10(13)8-6-7(11)4-5-9(8)12/h2,4-6,10H,1,3,13H2.
What are the key properties of 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine?
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine has a molecular weight of 199.66 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)but-3-en-1-amine is sourced from PubChem (CID 55270710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).