1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride

C14H18Cl2F4N2 — CID 171165467

IUPAC1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H17ClF4N2.ClH/c15-12-2-1-10(9-11(12)14(17,18)19)13(3-4-16)21-7-5-20-6-8-21;/h1-2,9,13,20H,3-8H2;1H/t13-;/m0./s1
InChIKeyMDTRIYHBLLAGEO-ZOWNYOTGSA-N
MW361.21 g/mol
LogP4.09
Rot. Bonds4

About 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171165467) has the molecular formula C14H18Cl2F4N2 and a molecular weight of 361.21 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171165467
Molecular FormulaC14H18Cl2F4N2
Molecular Weight361.21 g/mol
Exact Mass360.08
IUPAC Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H17ClF4N2.ClH/c15-12-2-1-10(9-11(12)14(17,18)19)13(3-4-16)21-7-5-20-6-8-21;/h1-2,9,13,20H,3-8H2;1H/t13-;/m0./s1
InChIKeyMDTRIYHBLLAGEO-ZOWNYOTGSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170858
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171279186
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288465

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride (CID 171165467) is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is MDTRIYHBLLAGEO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17ClF4N2.ClH/c15-12-2-1-10(9-11(12)14(17,18)19)13(3-4-16)21-7-5-20-6-8-21;/h1-2,9,13,20H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 361.21 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171165467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).