(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine

C11H12ClF2N — CID 131307023

IUPAC(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C11H12ClF2N/c1-6(2)5-9(15)10-7(13)3-4-8(14)11(10)12/h3-4,9H,1,5,15H2,2H3/t9-/m0/s1
InChIKeyQJBZLLQJYYHJGJ-VIFPVBQESA-N
MW231.67 g/mol
LogP3.58
Rot. Bonds3

About (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine

(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 131307023) has the molecular formula C11H12ClF2N and a molecular weight of 231.67 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
PubChem CID131307023
Molecular FormulaC11H12ClF2N
Molecular Weight231.67 g/mol
Exact Mass231.06
IUPAC Name(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C11H12ClF2N/c1-6(2)5-9(15)10-7(13)3-4-8(14)11(10)12/h3-4,9H,1,5,15H2,2H3/t9-/m0/s1
InChIKeyQJBZLLQJYYHJGJ-VIFPVBQESA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.67
LogP ≤ 53.58
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'}

Analyze (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
CID 131465907
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219703
(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
CID 124707711
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
CID 171210318
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-chloroaniline
CID 130997859
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine (CID 131307023) is (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is QJBZLLQJYYHJGJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClF2N/c1-6(2)5-9(15)10-7(13)3-4-8(14)11(10)12/h3-4,9H,1,5,15H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine?
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 231.67 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 131307023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).