1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride

C16H17Cl2F3N2O — CID 171177928

IUPAC1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc([C@@H](c2ccco2)N2CCNCC2)cc1Cl
InChIInChI=1S/C16H16ClF3N2O.ClH/c17-13-10-11(3-4-12(13)16(18,19)20)15(14-2-1-9-23-14)22-7-5-21-6-8-22;/h1-4,9-10,15,21H,5-8H2;1H/t15-;/m0./s1
InChIKeyMWBGNYYQEZLQEK-RSAXXLAASA-N
MW381.23 g/mol
LogP4.37
Rot. Bonds3

About 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride

1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171177928) has the molecular formula C16H17Cl2F3N2O and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
PubChem CID171177928
Molecular FormulaC16H17Cl2F3N2O
Molecular Weight381.23 g/mol
Exact Mass380.07
IUPAC Name1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc([C@@H](c2ccco2)N2CCNCC2)cc1Cl
InChIInChI=1S/C16H16ClF3N2O.ClH/c17-13-10-11(3-4-12(13)16(18,19)20)15(14-2-1-9-23-14)22-7-5-21-6-8-22;/h1-4,9-10,15,21H,5-8H2;1H/t15-;/m0./s1
InChIKeyMWBGNYYQEZLQEK-RSAXXLAASA-N
XLogP4.37
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176421
1-[(S)-furan-2-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176921
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
1-[(S)-(3-bromo-4-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171175353
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171296146
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
1-[(R)-(3-bromo-4-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171178743
1-[(S)-furan-2-yl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171176785
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine
CID 171181512

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride (CID 171177928) is 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride is Cl.FC(F)(F)c1ccc([C@@H](c2ccco2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is MWBGNYYQEZLQEK-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16ClF3N2O.ClH/c17-13-10-11(3-4-12(13)16(18,19)20)15(14-2-1-9-23-14)22-7-5-21-6-8-22;/h1-4,9-10,15,21H,5-8H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 381.23 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171177928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).