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

C10H10Cl2FN — CID 130701468

IUPAC(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2FN/c1-2-3-8(14)9-7(13)5-4-6(11)10(9)12/h2,4-5,8H,1,3,14H2/t8-/m1/s1
InChIKeyPPYYUFNAVRBJDP-MRVPVSSYSA-N
MW234.10 g/mol
LogP3.71
Rot. Bonds3

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

(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine (PubChem CID 130701468) has the molecular formula C10H10Cl2FN and a molecular weight of 234.10 g/mol. Its IUPAC name is (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
PubChem CID130701468
Molecular FormulaC10H10Cl2FN
Molecular Weight234.10 g/mol
Exact Mass233.02
IUPAC Name(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2FN/c1-2-3-8(14)9-7(13)5-4-6(11)10(9)12/h2,4-5,8H,1,3,14H2/t8-/m1/s1
InChIKeyPPYYUFNAVRBJDP-MRVPVSSYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 53.71
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

(1R)-1-(2,3,6-trifluorophenyl)but-3-en-1-amine
CID 130663847
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(2S)-2-amino-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 130709750
(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171235224
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
CID 131465907
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2-difluoroethanamine
CID 130607724
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine (CID 130701468) is (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine is C=CC[C@@H](N)c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine?
The InChIKey is PPYYUFNAVRBJDP-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10Cl2FN/c1-2-3-8(14)9-7(13)5-4-6(11)10(9)12/h2,4-5,8H,1,3,14H2/t8-/m1/s1.
What are the key properties of (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine?
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine has a molecular weight of 234.10 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine is sourced from PubChem (CID 130701468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).