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

C16H19F6NO — CID 57295246

IUPAC2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol
SMILESOCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCNCC1
InChIInChI=1S/C16H19F6NO/c17-15(18,19)12-3-2-11(10-13(12)16(20,21)22)14(6-9-24)4-1-7-23-8-5-14/h2-3,10,23-24H,1,4-9H2
InChIKeyDKBIDDZHPPXHLH-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.12
Rot. Bonds3

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

2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol (PubChem CID 57295246) has the molecular formula C16H19F6NO and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol
PubChem CID57295246
Molecular FormulaC16H19F6NO
Molecular Weight355.32 g/mol
Exact Mass355.14
IUPAC Name2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol
SMILESOCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCNCC1
InChIInChI=1S/C16H19F6NO/c17-15(18,19)12-3-2-11(10-13(12)16(20,21)22)14(6-9-24)4-1-7-23-8-5-14/h2-3,10,23-24H,1,4-9H2
InChIKeyDKBIDDZHPPXHLH-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-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol?
The IUPAC name of 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol (CID 57295246) is 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol.
What is the SMILES notation for 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol?
The canonical SMILES for 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol is OCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCNCC1.
What is the InChIKey of 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol?
The InChIKey is DKBIDDZHPPXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO/c17-15(18,19)12-3-2-11(10-13(12)16(20,21)22)14(6-9-24)4-1-7-23-8-5-14/h2-3,10,23-24H,1,4-9H2.
What are the key properties of 2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol?
2-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-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-[4-[3,4-bis(trifluoromethyl)phenyl]azepan-4-yl]ethanol is sourced from PubChem (CID 57295246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).