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

C10H12Cl2FN — CID 171228893

IUPAC(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1cccc(Cl)c1F.Cl
InChIInChI=1S/C10H11ClFN.ClH/c1-2-4-9(13)7-5-3-6-8(11)10(7)12;/h2-3,5-6,9H,1,4,13H2;1H/t9-;/m0./s1
InChIKeyRLURRMSXDNKOHP-FVGYRXGTSA-N
MW236.12 g/mol
LogP3.48
Rot. Bonds3

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

(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171228893) has the molecular formula C10H12Cl2FN and a molecular weight of 236.12 g/mol. Its IUPAC name is (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171228893
Molecular FormulaC10H12Cl2FN
Molecular Weight236.12 g/mol
Exact Mass235.03
IUPAC Name(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1cccc(Cl)c1F.Cl
InChIInChI=1S/C10H11ClFN.ClH/c1-2-4-9(13)7-5-3-6-8(11)10(7)12;/h2-3,5-6,9H,1,4,13H2;1H/t9-;/m0./s1
InChIKeyRLURRMSXDNKOHP-FVGYRXGTSA-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

(1R)-1-(3-chloro-2-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171209326
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1R)-1-(3-bromo-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171203684
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(1R)-1-(3-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313800
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
1-(3-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 64713656
(1S)-1-(3-chloro-2-fluorophenyl)-3-fluoropropan-1-amine
CID 131258362
(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171228917

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride (CID 171228893) is (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1cccc(Cl)c1F.Cl.
What is the InChIKey of (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is RLURRMSXDNKOHP-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11ClFN.ClH/c1-2-4-9(13)7-5-3-6-8(11)10(7)12;/h2-3,5-6,9H,1,4,13H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(3-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 (1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).