(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine

C12H13ClF3N — CID 171229007

IUPAC(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H13ClF3N/c1-2-3-7-10(17)8-5-4-6-9(11(8)13)12(14,15)16/h2,4-6,10H,1,3,7,17H2/t10-/m0/s1
InChIKeyAUGCSKLMFNZKEC-JTQLQIEISA-N
MW263.69 g/mol
LogP4.32
Rot. Bonds4

About (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine

(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine (PubChem CID 171229007) has the molecular formula C12H13ClF3N and a molecular weight of 263.69 g/mol. Its IUPAC name is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine
PubChem CID171229007
Molecular FormulaC12H13ClF3N
Molecular Weight263.69 g/mol
Exact Mass263.07
IUPAC Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H13ClF3N/c1-2-3-7-10(17)8-5-4-6-9(11(8)13)12(14,15)16/h2,4-6,10H,1,3,7,17H2/t10-/m0/s1
InChIKeyAUGCSKLMFNZKEC-JTQLQIEISA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 54.32
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-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228970
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171231044
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227345
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171292685
(1R)-1-(3-chloro-2-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171209326
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
1-(2-bromo-3-fluorophenyl)pent-4-en-1-amine
CID 104987731
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171171571
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311801
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine (CID 171229007) is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine.
What is the SMILES notation for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The canonical SMILES for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine is C=CCC[C@H](N)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The InChIKey is AUGCSKLMFNZKEC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClF3N/c1-2-3-7-10(17)8-5-4-6-9(11(8)13)12(14,15)16/h2,4-6,10H,1,3,7,17H2/t10-/m0/s1.
What are the key properties of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine?
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine has a molecular weight of 263.69 g/mol, XLogP of 4.32, 4 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-(trifluoromethyl)phenyl]pent-4-en-1-amine is sourced from PubChem (CID 171229007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).