4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol

C12H14F3NO — CID 117219356

IUPAC4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(CN2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)11-7-10(17)4-3-9(11)8-16-5-1-2-6-16/h3-4,7,17H,1-2,5-6,8H2
InChIKeyKVFFMFVLSTYEJP-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.01
Rot. Bonds2

About 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol

4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol (PubChem CID 117219356) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
PubChem CID117219356
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(CN2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)11-7-10(17)4-3-9(11)8-16-5-1-2-6-16/h3-4,7,17H,1-2,5-6,8H2
InChIKeyKVFFMFVLSTYEJP-UHFFFAOYSA-N
XLogP3.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219369
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
ethane;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 144816585
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
4-[[4-ethyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 157042080
4-[(methoxyamino)methyl]-3-(trifluoromethyl)phenol
CID 117315153
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117442103
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol (CID 117219356) is 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol is Oc1ccc(CN2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol?
The InChIKey is KVFFMFVLSTYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)11-7-10(17)4-3-9(11)8-16-5-1-2-6-16/h3-4,7,17H,1-2,5-6,8H2.
What are the key properties of 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol?
4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol has a molecular weight of 245.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117219356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).