1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride

C16H23ClF4N2 — CID 171166040

IUPAC1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2.ClH/c1-11(2)9-15(22-7-5-21-6-8-22)13-4-3-12(17)10-14(13)16(18,19)20;/h3-4,10-11,15,21H,5-9H2,1-2H3;1H/t15-;/m0./s1
InChIKeyBUNRHPRRVRKCGR-RSAXXLAASA-N
MW354.82 g/mol
LogP4.26
Rot. Bonds4

About 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171166040) has the molecular formula C16H23ClF4N2 and a molecular weight of 354.82 g/mol. Its IUPAC name is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
PubChem CID171166040
Molecular FormulaC16H23ClF4N2
Molecular Weight354.82 g/mol
Exact Mass354.15
IUPAC Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2.ClH/c1-11(2)9-15(22-7-5-21-6-8-22)13-4-3-12(17)10-14(13)16(18,19)20;/h3-4,10-11,15,21H,5-9H2,1-2H3;1H/t15-;/m0./s1
InChIKeyBUNRHPRRVRKCGR-RSAXXLAASA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166024
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171170492
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109406
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305445
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171166015
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171459
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride (CID 171166040) is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is BUNRHPRRVRKCGR-RSAXXLAASA-N. The full InChI is InChI=1S/C16H22F4N2.ClH/c1-11(2)9-15(22-7-5-21-6-8-22)13-4-3-12(17)10-14(13)16(18,19)20;/h3-4,10-11,15,21H,5-9H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 354.82 g/mol, XLogP of 4.26, 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-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171166040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).