(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride

C10H12ClF2N — CID 171218552

IUPAC(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(F)cc1F.Cl
InChIInChI=1S/C10H11F2N.ClH/c1-2-3-10(13)8-5-4-7(11)6-9(8)12;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1
InChIKeyHSRJQDFPNZIAEN-PPHPATTJSA-N
MW219.66 g/mol
LogP2.96
Rot. Bonds3

About (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171218552) has the molecular formula C10H12ClF2N and a molecular weight of 219.66 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171218552
Molecular FormulaC10H12ClF2N
Molecular Weight219.66 g/mol
Exact Mass219.06
IUPAC Name(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(F)cc1F.Cl
InChIInChI=1S/C10H11F2N.ClH/c1-2-3-10(13)8-5-4-7(11)6-9(8)12;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1
InChIKeyHSRJQDFPNZIAEN-PPHPATTJSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.66
LogP ≤ 52.96
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

(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(1R)-1-(2-fluoro-4-iodophenyl)but-3-en-1-amine
CID 131151148
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171209037
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
(1R)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171200072
(2R)-2-amino-2-(2,4-difluorophenyl)ethanol;hydrochloride
CID 67034313
(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine
CID 55269234
1-(2,4-difluorophenyl)but-3-en-1-ol
CID 18924035
(1R)-1-(2,4-difluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171199037
(3S)-3-amino-3-(2,4-difluorophenyl)propan-1-ol;hydrochloride
CID 126963755

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride (CID 171218552) is (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccc(F)cc1F.Cl.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is HSRJQDFPNZIAEN-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11F2N.ClH/c1-2-3-10(13)8-5-4-7(11)6-9(8)12;/h2,4-6,10H,1,3,13H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 219.66 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).