(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine

C11H11ClF3N — CID 171229179

IUPAC(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3N/c1-2-3-10(16)8-6-7(11(13,14)15)4-5-9(8)12/h2,4-6,10H,1,3,16H2/t10-/m0/s1
InChIKeyIWCZISLUZVOXIT-JTQLQIEISA-N
MW249.66 g/mol
LogP3.93
Rot. Bonds3

About (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine

(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 171229179) has the molecular formula C11H11ClF3N and a molecular weight of 249.66 g/mol. Its IUPAC name is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID171229179
Molecular FormulaC11H11ClF3N
Molecular Weight249.66 g/mol
Exact Mass249.05
IUPAC Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3N/c1-2-3-10(16)8-6-7(11(13,14)15)4-5-9(8)12/h2,4-6,10H,1,3,16H2/t10-/m0/s1
InChIKeyIWCZISLUZVOXIT-JTQLQIEISA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 53.93
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

1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171210234
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
CID 171313176
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
CID 131122892
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171229194
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229213
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 170875799
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 171229179) is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine is C=CC[C@H](N)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is IWCZISLUZVOXIT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11ClF3N/c1-2-3-10(16)8-6-7(11(13,14)15)4-5-9(8)12/h2,4-6,10H,1,3,16H2/t10-/m0/s1.
What are the key properties of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 249.66 g/mol, XLogP of 3.93, 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-5-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171229179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).