(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C15H22F2N2O3 — CID 171175314

IUPAC(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCOc1cc(OC)cc([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C15H22F2N2O3/c1-21-12-7-11(8-13(9-12)22-2)14(15(16,17)10-20)19-5-3-18-4-6-19/h7-9,14,18,20H,3-6,10H2,1-2H3/t14-/m0/s1
InChIKeyBBMMBALZCPKPJZ-AWEZNQCLSA-N
MW316.35 g/mol
LogP1.28
Rot. Bonds6

About (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171175314) has the molecular formula C15H22F2N2O3 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171175314
Molecular FormulaC15H22F2N2O3
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCOc1cc(OC)cc([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C15H22F2N2O3/c1-21-12-7-11(8-13(9-12)22-2)14(15(16,17)10-20)19-5-3-18-4-6-19/h7-9,14,18,20H,3-6,10H2,1-2H3/t14-/m0/s1
InChIKeyBBMMBALZCPKPJZ-AWEZNQCLSA-N
XLogP1.28
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2,2-difluoro-3-[3-methoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180237
1-[(1S)-1-(3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171286289
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175129
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771
(2S)-2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471010
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175826
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171175314) is (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is COc1cc(OC)cc([C@H](N2CCNCC2)C(F)(F)CO)c1.
What is the InChIKey of (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is BBMMBALZCPKPJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22F2N2O3/c1-21-12-7-11(8-13(9-12)22-2)14(15(16,17)10-20)19-5-3-18-4-6-19/h7-9,14,18,20H,3-6,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 316.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171175314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).