2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol

C20H16ClF4NO — CID 22475326

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol
SMILESOCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H16ClF4NO/c21-16-6-8-18(19(23)14(16)9-10-27)26-11-20(24,25)15-5-7-17(22)13-4-2-1-3-12(13)15/h1-8,26-27H,9-11H2
InChIKeyBNOZAIVHGBGDDN-UHFFFAOYSA-N
MW397.80 g/mol
LogP5.51
Rot. Bonds6

About 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol

2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol (PubChem CID 22475326) has the molecular formula C20H16ClF4NO and a molecular weight of 397.80 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol
PubChem CID22475326
Molecular FormulaC20H16ClF4NO
Molecular Weight397.80 g/mol
Exact Mass397.09
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol
SMILESOCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H16ClF4NO/c21-16-6-8-18(19(23)14(16)9-10-27)26-11-20(24,25)15-5-7-17(22)13-4-2-1-3-12(13)15/h1-8,26-27H,9-11H2
InChIKeyBNOZAIVHGBGDDN-UHFFFAOYSA-N
XLogP5.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.80
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol?
The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol (CID 22475326) is 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol.
What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol?
The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol is OCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F.
What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol?
The InChIKey is BNOZAIVHGBGDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4NO/c21-16-6-8-18(19(23)14(16)9-10-27)26-11-20(24,25)15-5-7-17(22)13-4-2-1-3-12(13)15/h1-8,26-27H,9-11H2.
What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol?
2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol has a molecular weight of 397.80 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]ethanol is sourced from PubChem (CID 22475326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).