2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol

C16H19F6NO — CID 19418569

IUPAC2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol
SMILESOCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCCNC1
InChIInChI=1S/C16H19F6NO/c17-15(18,19)12-4-3-11(9-13(12)16(20,21)22)14(6-8-24)5-1-2-7-23-10-14/h3-4,9,23-24H,1-2,5-8,10H2
InChIKeyPQJJDRBFCVTNEH-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.12
Rot. Bonds3

About 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol

2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol (PubChem CID 19418569) has the molecular formula C16H19F6NO and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol
PubChem CID19418569
Molecular FormulaC16H19F6NO
Molecular Weight355.32 g/mol
Exact Mass355.14
IUPAC Name2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol
SMILESOCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCCNC1
InChIInChI=1S/C16H19F6NO/c17-15(18,19)12-4-3-11(9-13(12)16(20,21)22)14(6-8-24)5-1-2-7-23-10-14/h3-4,9,23-24H,1-2,5-8,10H2
InChIKeyPQJJDRBFCVTNEH-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol?
The IUPAC name of 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol (CID 19418569) is 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol.
What is the SMILES notation for 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol?
The canonical SMILES for 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol is OCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCCNC1.
What is the InChIKey of 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol?
The InChIKey is PQJJDRBFCVTNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO/c17-15(18,19)12-4-3-11(9-13(12)16(20,21)22)14(6-8-24)5-1-2-7-23-10-14/h3-4,9,23-24H,1-2,5-8,10H2.
What are the key properties of 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol?
2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol has a molecular weight of 355.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-bis(trifluoromethyl)phenyl]azepan-3-yl]ethanol is sourced from PubChem (CID 19418569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).