4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol

C14H20F2N2O2 — CID 171178711

IUPAC4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
SMILESCOc1cc(O)ccc1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C14H20F2N2O2/c1-20-13-8-10(19)2-3-11(13)12(9-14(15)16)18-6-4-17-5-7-18/h2-3,8,12,14,17,19H,4-7,9H2,1H3/t12-/m0/s1
InChIKeyRHQLPRCWOVOLAK-LBPRGKRZSA-N
MW286.32 g/mol
LogP2.00
Rot. Bonds5

About 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol

4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol (PubChem CID 171178711) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
PubChem CID171178711
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
SMILESCOc1cc(O)ccc1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C14H20F2N2O2/c1-20-13-8-10(19)2-3-11(13)12(9-14(15)16)18-6-4-17-5-7-18/h2-3,8,12,14,17,19H,4-7,9H2,1H3/t12-/m0/s1
InChIKeyRHQLPRCWOVOLAK-LBPRGKRZSA-N
XLogP2.00
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171287149
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178940
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol?
The IUPAC name of 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol (CID 171178711) is 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol.
What is the SMILES notation for 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol?
The canonical SMILES for 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol is COc1cc(O)ccc1[C@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol?
The InChIKey is RHQLPRCWOVOLAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-20-13-8-10(19)2-3-11(13)12(9-14(15)16)18-6-4-17-5-7-18/h2-3,8,12,14,17,19H,4-7,9H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol?
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol has a molecular weight of 286.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol is sourced from PubChem (CID 171178711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).