3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid

C17H22F5NO3 — CID 154794980

IUPAC3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(O)C(C)N1CCCC(c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21F2NO.C2HF3O2/c1-10(11(2)19)18-7-3-4-13(9-18)12-5-6-14(16)15(17)8-12;3-2(4,5)1(6)7/h5-6,8,10-11,13,19H,3-4,7,9H2,1-2H3;(H,6,7)
InChIKeyFLPWMFHVRSYWSN-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.55
Rot. Bonds3

About 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid

3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 154794980) has the molecular formula C17H22F5NO3 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID154794980
Molecular FormulaC17H22F5NO3
Molecular Weight383.36 g/mol
Exact Mass383.15
IUPAC Name3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(O)C(C)N1CCCC(c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21F2NO.C2HF3O2/c1-10(11(2)19)18-7-3-4-13(9-18)12-5-6-14(16)15(17)8-12;3-2(4,5)1(6)7/h5-6,8,10-11,13,19H,3-4,7,9H2,1-2H3;(H,6,7)
InChIKeyFLPWMFHVRSYWSN-UHFFFAOYSA-N
XLogP3.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 3811822
1-(2-Hydroxy-butyl)-1-methyl-4-phenyl-piperidinium
CID 15925842
3,3-difluoro-1-[(1S,2S)-2-phenylcyclopropyl]piperidin-4-ol
CID 164638965
1-[4-(4-Fluorophenyl)piperidin-1-yl]propan-2-ol
CID 23201054
2-[2-Methyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641653
2-[2-Methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641654
2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 59958984
1,1,1-Trifluoro-3-[4-(4-methylphenyl)piperidin-1-yl]propan-2-ol
CID 68061259
2,2,2-Trifluoro-N-((1-(2-hydroxyethyl)piperidin-4-yl)methyl)-N-(trans-2-phenylcyclopropyl)acetamide
CID 86708236
(3S,4S)-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 87937365
(3S)-3-[2-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal
CID 87969682
(3S)-3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutanal
CID 87969683

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid (CID 154794980) is 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid is CC(O)C(C)N1CCCC(c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is FLPWMFHVRSYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO.C2HF3O2/c1-10(11(2)19)18-7-3-4-13(9-18)12-5-6-14(16)15(17)8-12;3-2(4,5)1(6)7/h5-6,8,10-11,13,19H,3-4,7,9H2,1-2H3;(H,6,7).
What are the key properties of 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid?
3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 383.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)piperidin-1-yl]butan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154794980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).