[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol

C17H21F6NO — CID 123429787

IUPAC[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol
SMILESCCCN1C(CO)CCC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6NO/c1-2-5-24-14(3-4-15(24)10-25)8-11-6-12(16(18,19)20)9-13(7-11)17(21,22)23/h6-7,9,14-15,25H,2-5,8,10H2,1H3
InChIKeyJPGSCTSAHXMYCP-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.50
Rot. Bonds5

About [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol

[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol (PubChem CID 123429787) has the molecular formula C17H21F6NO and a molecular weight of 369.35 g/mol. Its IUPAC name is [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol
PubChem CID123429787
Molecular FormulaC17H21F6NO
Molecular Weight369.35 g/mol
Exact Mass369.15
IUPAC Name[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol
SMILESCCCN1C(CO)CCC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6NO/c1-2-5-24-14(3-4-15(24)10-25)8-11-6-12(16(18,19)20)9-13(7-11)17(21,22)23/h6-7,9,14-15,25H,2-5,8,10H2,1H3
InChIKeyJPGSCTSAHXMYCP-UHFFFAOYSA-N
XLogP4.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethylpiperidine
CID 91336363
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethyl-1-methylpiperidin-4-amine
CID 143612399
1,3-dipropyl-5-(trifluoromethyl)benzene
CID 58332275
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
1-[cyclobutyl(difluoro)methyl]-3-ethyl-5-(trifluoromethyl)benzene
CID 146290361
2-[3-propyl-5-(trifluoromethyl)phenyl]propan-2-ol
CID 162614763
(2R)-1-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]aziridine
CID 10878939
2-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethyl-1-methylpiperidin-4-amine
CID 143612420
(2R,6S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine
CID 150641792
[3-butyl-5-(trifluoromethyl)phenyl]methanol
CID 118268639
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469

Frequently Asked Questions

What is the IUPAC name of [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol?
The IUPAC name of [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol (CID 123429787) is [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol?
The canonical SMILES for [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol is CCCN1C(CO)CCC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol?
The InChIKey is JPGSCTSAHXMYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO/c1-2-5-24-14(3-4-15(24)10-25)8-11-6-12(16(18,19)20)9-13(7-11)17(21,22)23/h6-7,9,14-15,25H,2-5,8,10H2,1H3.
What are the key properties of [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol?
[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol has a molecular weight of 369.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 123429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).