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

C30H31F5O — CID 21133259

IUPAC8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene
SMILESCOC1CC(C)(C)Cc2cc(C(C)C)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C30H31F5O/c1-17(2)23-14-20-15-29(3,4)16-24(36-5)25(20)26(18-8-12-22(31)13-9-18)27(23)28(32)19-6-10-21(11-7-19)30(33,34)35/h6-14,17,24,28H,15-16H2,1-5H3
InChIKeyLCYNKPFOEXQASZ-UHFFFAOYSA-N
MW502.57 g/mol
LogP9.35
Rot. Bonds5

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

8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene (PubChem CID 21133259) has the molecular formula C30H31F5O and a molecular weight of 502.57 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene
PubChem CID21133259
Molecular FormulaC30H31F5O
Molecular Weight502.57 g/mol
Exact Mass502.23
IUPAC Name8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene
SMILESCOC1CC(C)(C)Cc2cc(C(C)C)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C30H31F5O/c1-17(2)23-14-20-15-29(3,4)16-24(36-5)25(20)26(18-8-12-22(31)13-9-18)27(23)28(32)19-6-10-21(11-7-19)30(33,34)35/h6-14,17,24,28H,15-16H2,1-5H3
InChIKeyLCYNKPFOEXQASZ-UHFFFAOYSA-N
XLogP9.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
CID 58003006
[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol
CID 11102526
[2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-yl]oxy-(2,2-dimethylpropyl)-dimethylsilane
CID 151760406
(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 70970192
[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 162557713
[4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate
CID 59950749
4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol
CID 54129095
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54156301
(5S)-2-cyclopentyl-4-(4-fluorophenyl)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 163490270
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 54315414
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7-(methoxymethyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 59950692
7,8-dichloro-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylindeno[1,2-b]pyridin-5-one
CID 15389303

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene?
The IUPAC name of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene (CID 21133259) is 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene.
What is the SMILES notation for 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene?
The canonical SMILES for 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene is COC1CC(C)(C)Cc2cc(C(C)C)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21.
What is the InChIKey of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene?
The InChIKey is LCYNKPFOEXQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5O/c1-17(2)23-14-20-15-29(3,4)16-24(36-5)25(20)26(18-8-12-22(31)13-9-18)27(23)28(32)19-6-10-21(11-7-19)30(33,34)35/h6-14,17,24,28H,15-16H2,1-5H3.
What are the key properties of 8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene?
8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene has a molecular weight of 502.57 g/mol, XLogP of 9.35, 5 rotatable bonds, 0 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]-1-methoxy-3,3-dimethyl-6-propan-2-yl-2,4-dihydro-1H-naphthalene is sourced from PubChem (CID 21133259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).