8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol

C29H29F5O — CID 15859793

IUPAC8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1C(F)c1ccc(C(F)(F)F)cc1)C(O)CC(C)(C)C2
InChIInChI=1S/C29H29F5O/c1-16(2)22-13-19-14-28(3,4)15-23(35)24(19)25(17-7-11-21(30)12-8-17)26(22)27(31)18-5-9-20(10-6-18)29(32,33)34/h5-13,16,23,27,35H,14-15H2,1-4H3
InChIKeyDKNCVJAIGPCMSM-UHFFFAOYSA-N
MW488.54 g/mol
LogP8.70
Rot. Bonds4

About 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol

8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol (PubChem CID 15859793) has the molecular formula C29H29F5O and a molecular weight of 488.54 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol
PubChem CID15859793
Molecular FormulaC29H29F5O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1C(F)c1ccc(C(F)(F)F)cc1)C(O)CC(C)(C)C2
InChIInChI=1S/C29H29F5O/c1-16(2)22-13-19-14-28(3,4)15-23(35)24(19)25(17-7-11-21(30)12-8-17)26(22)27(31)18-5-9-20(10-6-18)29(32,33)34/h5-13,16,23,27,35H,14-15H2,1-4H3
InChIKeyDKNCVJAIGPCMSM-UHFFFAOYSA-N
XLogP8.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol?
The IUPAC name of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol (CID 15859793) is 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol.
What is the SMILES notation for 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol?
The canonical SMILES for 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol is CC(C)c1cc2c(c(-c3ccc(F)cc3)c1C(F)c1ccc(C(F)(F)F)cc1)C(O)CC(C)(C)C2.
What is the InChIKey of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol?
The InChIKey is DKNCVJAIGPCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O/c1-16(2)22-13-19-14-28(3,4)15-23(35)24(19)25(17-7-11-21(30)12-8-17)26(22)27(31)18-5-9-20(10-6-18)29(32,33)34/h5-13,16,23,27,35H,14-15H2,1-4H3.
What are the key properties of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol?
8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol has a molecular weight of 488.54 g/mol, XLogP of 8.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalen-1-ol is sourced from PubChem (CID 15859793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).