3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine

C14H20F2N2 — CID 116991840

IUPAC3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine
SMILESCN1CCNC(Cc2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C14H20F2N2/c1-14(15,16)12-5-3-11(4-6-12)9-13-10-18(2)8-7-17-13/h3-6,13,17H,7-10H2,1-2H3
InChIKeyVBSFWLLZOHJEAT-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.24
Rot. Bonds3

About 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine

3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine (PubChem CID 116991840) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine.

Molecular Properties

Compound Name3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine
PubChem CID116991840
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine
SMILESCN1CCNC(Cc2ccc(C(C)(F)F)cc2)C1
InChIInChI=1S/C14H20F2N2/c1-14(15,16)12-5-3-11(4-6-12)9-13-10-18(2)8-7-17-13/h3-6,13,17H,7-10H2,1-2H3
InChIKeyVBSFWLLZOHJEAT-UHFFFAOYSA-N
XLogP2.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-methylpiperazine
CID 82286365
1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 59060023
2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine
CID 126503578
1-methyl-3-(1H-pyrrol-3-ylmethyl)piperazine
CID 116928127
1-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]piperazine
CID 117389286
(3R)-3-(fluoromethyl)-1-methylpiperazine
CID 67523011
N-[(4-bromophenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238651
2-(4-methylphenyl)-N-[(4-methylpiperazin-2-yl)methyl]ethanamine
CID 115238743
1-methyl-3-[(1-methylimidazol-2-yl)methyl]piperazine
CID 83443620
3-[(2,4-dimethylphenyl)methyl]-1-methylpiperazine
CID 82285679
1-methyl-3-(2-phenylethyl)piperazine
CID 82470032
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238653

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine?
The IUPAC name of 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine (CID 116991840) is 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine.
What is the SMILES notation for 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine?
The canonical SMILES for 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine is CN1CCNC(Cc2ccc(C(C)(F)F)cc2)C1.
What is the InChIKey of 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine?
The InChIKey is VBSFWLLZOHJEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-14(15,16)12-5-3-11(4-6-12)9-13-10-18(2)8-7-17-13/h3-6,13,17H,7-10H2,1-2H3.
What are the key properties of 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine?
3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine has a molecular weight of 254.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine is sourced from PubChem (CID 116991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).