3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol

C13H15F4NO — CID 176695976

IUPAC3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol
SMILESOc1cc(F)cc(CCN2CC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C13H15F4NO/c14-11-5-9(6-12(19)7-11)1-3-18-4-2-10(8-18)13(15,16)17/h5-7,10,19H,1-4,8H2/t10-/m0/s1
InChIKeyNPQBQHHIAZIARA-JTQLQIEISA-N
MW277.26 g/mol
LogP2.96
Rot. Bonds3

About 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol

3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol (PubChem CID 176695976) has the molecular formula C13H15F4NO and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol
PubChem CID176695976
Molecular FormulaC13H15F4NO
Molecular Weight277.26 g/mol
Exact Mass277.11
IUPAC Name3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol
SMILESOc1cc(F)cc(CCN2CC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C13H15F4NO/c14-11-5-9(6-12(19)7-11)1-3-18-4-2-10(8-18)13(15,16)17/h5-7,10,19H,1-4,8H2/t10-/m0/s1
InChIKeyNPQBQHHIAZIARA-JTQLQIEISA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
CID 96745643
1-[2-(3,5-difluorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 55093529
1-[1-[2-(3,5-difluorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62615965
2-[3-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]ethanamine
CID 106532877
3-fluoro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 171323447
3-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]propan-1-amine
CID 170867728
2-[3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
CID 121215375
1-[2-(3-bromo-5-fluorophenyl)ethyl]-4-methylpiperidine
CID 171396188
(3R)-1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 51970058
1-[3-(4-bromophenyl)propyl]-3-(trifluoromethyl)piperidine
CID 175666595
2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol
CID 114272041
3-fluoro-5-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenol
CID 146557307

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol?
The IUPAC name of 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol (CID 176695976) is 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol is Oc1cc(F)cc(CCN2CC[C@H](C(F)(F)F)C2)c1.
What is the InChIKey of 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol?
The InChIKey is NPQBQHHIAZIARA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F4NO/c14-11-5-9(6-12(19)7-11)1-3-18-4-2-10(8-18)13(15,16)17/h5-7,10,19H,1-4,8H2/t10-/m0/s1.
What are the key properties of 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol?
3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol has a molecular weight of 277.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol is sourced from PubChem (CID 176695976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).