(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride

C10H12Cl2FN — CID 171202914

IUPAC(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(Cl)cc1F.Cl
InChIInChI=1S/C10H11ClFN.ClH/c1-2-3-10(13)8-5-4-7(11)6-9(8)12;/h2,4-6,10H,1,3,13H2;1H/t10-;/m1./s1
InChIKeyLQVHVGYEMGBOAQ-HNCPQSOCSA-N
MW236.12 g/mol
LogP3.48
Rot. Bonds3

About (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171202914) has the molecular formula C10H12Cl2FN and a molecular weight of 236.12 g/mol. Its IUPAC name is (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171202914
Molecular FormulaC10H12Cl2FN
Molecular Weight236.12 g/mol
Exact Mass235.03
IUPAC Name(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(Cl)cc1F.Cl
InChIInChI=1S/C10H11ClFN.ClH/c1-2-3-10(13)8-5-4-7(11)6-9(8)12;/h2,4-6,10H,1,3,13H2;1H/t10-;/m1./s1
InChIKeyLQVHVGYEMGBOAQ-HNCPQSOCSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 53.48
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

1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
(1R)-1-(2-fluoro-4-iodophenyl)but-3-en-1-amine
CID 131151148
(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-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
(1R)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171200072
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
CID 130691292

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride (CID 171202914) is (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(Cl)cc1F.Cl.
What is the InChIKey of (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is LQVHVGYEMGBOAQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H11ClFN.ClH/c1-2-3-10(13)8-5-4-7(11)6-9(8)12;/h2,4-6,10H,1,3,13H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 236.12 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171202914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).