3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C23H20ClF4NO3 — CID 87093045

IUPAC3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c(O)cccc23)c2cc(Cl)c(F)c(O)c21
InChIInChI=1S/C23H20ClF4NO3/c1-21(2)10-22(32,23(26,27)28)20(13-9-14(24)18(25)19(31)17(13)21)29-15-7-3-6-12-11(15)5-4-8-16(12)30/h3-9,20,29-32H,10H2,1-2H3
InChIKeyJCLWYCLPXGSRKE-UHFFFAOYSA-N
MW469.86 g/mol
LogP6.17
Rot. Bonds2

About 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87093045) has the molecular formula C23H20ClF4NO3 and a molecular weight of 469.86 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87093045
Molecular FormulaC23H20ClF4NO3
Molecular Weight469.86 g/mol
Exact Mass469.11
IUPAC Name3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c(O)cccc23)c2cc(Cl)c(F)c(O)c21
InChIInChI=1S/C23H20ClF4NO3/c1-21(2)10-22(32,23(26,27)28)20(13-9-14(24)18(25)19(31)17(13)21)29-15-7-3-6-12-11(15)5-4-8-16(12)30/h3-9,20,29-32H,10H2,1-2H3
InChIKeyJCLWYCLPXGSRKE-UHFFFAOYSA-N
XLogP6.17
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.86
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 87093045) is 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c(O)cccc23)c2cc(Cl)c(F)c(O)c21.
What is the InChIKey of 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is JCLWYCLPXGSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4NO3/c1-21(2)10-22(32,23(26,27)28)20(13-9-14(24)18(25)19(31)17(13)21)29-15-7-3-6-12-11(15)5-4-8-16(12)30/h3-9,20,29-32H,10H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 469.86 g/mol, XLogP of 6.17, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87093045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).