1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

C14H15ClF4N2 — CID 171166065

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C14H15ClF4N2/c1-2-12(21-5-3-20-4-6-21)10-7-9(14(17,18)19)8-11(15)13(10)16/h2,7-8,12,20H,1,3-6H2/t12-/m0/s1
InChIKeyZZUMTZUGOOOZBT-LBPRGKRZSA-N
MW322.73 g/mol
LogP3.63
Rot. Bonds3

About 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (PubChem CID 171166065) has the molecular formula C14H15ClF4N2 and a molecular weight of 322.73 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
PubChem CID171166065
Molecular FormulaC14H15ClF4N2
Molecular Weight322.73 g/mol
Exact Mass322.09
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C14H15ClF4N2/c1-2-12(21-5-3-20-4-6-21)10-7-9(14(17,18)19)8-11(15)13(10)16/h2,7-8,12,20H,1,3-6H2/t12-/m0/s1
InChIKeyZZUMTZUGOOOZBT-LBPRGKRZSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171279959
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182017
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279938
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292565
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171292567
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302886
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171171472

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (CID 171166065) is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is C=C[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The InChIKey is ZZUMTZUGOOOZBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15ClF4N2/c1-2-12(21-5-3-20-4-6-21)10-7-9(14(17,18)19)8-11(15)13(10)16/h2,7-8,12,20H,1,3-6H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine has a molecular weight of 322.73 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is sourced from PubChem (CID 171166065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).