1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine

C15H17ClF4N2 — CID 171279971

IUPAC1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
SMILESFc1c(Cl)ccc(C(F)(F)F)c1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C15H17ClF4N2/c16-11-4-3-10(15(18,19)20)12(13(11)17)14(9-1-2-9)22-7-5-21-6-8-22/h3-4,9,14,21H,1-2,5-8H2/t14-/m0/s1
InChIKeyFKDMJYABJMLUQV-AWEZNQCLSA-N
MW336.76 g/mol
LogP3.85
Rot. Bonds3

About 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine

1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine (PubChem CID 171279971) has the molecular formula C15H17ClF4N2 and a molecular weight of 336.76 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
PubChem CID171279971
Molecular FormulaC15H17ClF4N2
Molecular Weight336.76 g/mol
Exact Mass336.10
IUPAC Name1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
SMILESFc1c(Cl)ccc(C(F)(F)F)c1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C15H17ClF4N2/c16-11-4-3-10(15(18,19)20)12(13(11)17)14(9-1-2-9)22-7-5-21-6-8-22/h3-4,9,14,21H,1-2,5-8H2/t14-/m0/s1
InChIKeyFKDMJYABJMLUQV-AWEZNQCLSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
CID 171180441
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166160
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 171301928
1-[(R)-(3-chloro-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171292469
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180432
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine?
The IUPAC name of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine (CID 171279971) is 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine?
The canonical SMILES for 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine is Fc1c(Cl)ccc(C(F)(F)F)c1[C@H](C1CC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine?
The InChIKey is FKDMJYABJMLUQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17ClF4N2/c16-11-4-3-10(15(18,19)20)12(13(11)17)14(9-1-2-9)22-7-5-21-6-8-22/h3-4,9,14,21H,1-2,5-8H2/t14-/m0/s1.
What are the key properties of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine?
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine has a molecular weight of 336.76 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine is sourced from PubChem (CID 171279971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).