(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride

C10H11Cl3FN — CID 171215629

IUPAC(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1c(Cl)ccc(Cl)c1F.Cl
InChIInChI=1S/C10H10Cl2FN.ClH/c1-2-3-8(14)9-6(11)4-5-7(12)10(9)13;/h2,4-5,8H,1,3,14H2;1H/t8-;/m1./s1
InChIKeyBFSKWVGVEQZULS-DDWIOCJRSA-N
MW270.56 g/mol
LogP4.13
Rot. Bonds3

About (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171215629) has the molecular formula C10H11Cl3FN and a molecular weight of 270.56 g/mol. Its IUPAC name is (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171215629
Molecular FormulaC10H11Cl3FN
Molecular Weight270.56 g/mol
Exact Mass268.99
IUPAC Name(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1c(Cl)ccc(Cl)c1F.Cl
InChIInChI=1S/C10H10Cl2FN.ClH/c1-2-3-8(14)9-6(11)4-5-7(12)10(9)13;/h2,4-5,8H,1,3,14H2;1H/t8-;/m1./s1
InChIKeyBFSKWVGVEQZULS-DDWIOCJRSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
(1R)-1-(2,3,6-trifluorophenyl)but-3-en-1-amine
CID 130663847
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride (CID 171215629) is (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1c(Cl)ccc(Cl)c1F.Cl.
What is the InChIKey of (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is BFSKWVGVEQZULS-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H10Cl2FN.ClH/c1-2-3-8(14)9-6(11)4-5-7(12)10(9)13;/h2,4-5,8H,1,3,14H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 270.56 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171215629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).