2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol

C12H13ClF3NO — CID 117448659

IUPAC2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol
SMILESCC1(c2cc(Cl)c(O)cc2C(F)(F)F)CCCN1
InChIInChI=1S/C12H13ClF3NO/c1-11(3-2-4-17-11)7-5-9(13)10(18)6-8(7)12(14,15)16/h5-6,17-18H,2-4H2,1H3
InChIKeySSQAYGOINBZSBC-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.66
Rot. Bonds1

About 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol

2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol (PubChem CID 117448659) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol
PubChem CID117448659
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol
SMILESCC1(c2cc(Cl)c(O)cc2C(F)(F)F)CCCN1
InChIInChI=1S/C12H13ClF3NO/c1-11(3-2-4-17-11)7-5-9(13)10(18)6-8(7)12(14,15)16/h5-6,17-18H,2-4H2,1H3
InChIKeySSQAYGOINBZSBC-UHFFFAOYSA-N
XLogP3.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol (CID 117448659) is 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol is CC1(c2cc(Cl)c(O)cc2C(F)(F)F)CCCN1.
What is the InChIKey of 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol?
The InChIKey is SSQAYGOINBZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-11(3-2-4-17-11)7-5-9(13)10(18)6-8(7)12(14,15)16/h5-6,17-18H,2-4H2,1H3.
What are the key properties of 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol?
2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol has a molecular weight of 279.69 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 117448659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).