2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene

C26H27F3O — CID 139874229

IUPAC2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene
SMILESCOCC1CCC(c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C26H27F3O/c1-30-16-18-3-6-19(7-4-18)21-11-12-23-22(15-21)10-9-20(26(23)29)8-2-17-5-13-24(27)25(28)14-17/h5,9-15,18-19H,2-4,6-8,16H2,1H3
InChIKeyBZJAWDMMHVBTBH-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.96
Rot. Bonds6

About 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene

2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene (PubChem CID 139874229) has the molecular formula C26H27F3O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene
PubChem CID139874229
Molecular FormulaC26H27F3O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene
SMILESCOCC1CCC(c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C26H27F3O/c1-30-16-18-3-6-19(7-4-18)21-11-12-23-22(15-21)10-9-20(26(23)29)8-2-17-5-13-24(27)25(28)14-17/h5,9-15,18-19H,2-4,6-8,16H2,1H3
InChIKeyBZJAWDMMHVBTBH-UHFFFAOYSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[4-(2-methoxyethyl)cyclohexyl]naphthalene
CID 139873212
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139872424
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-propylcyclohexyl)naphthalene
CID 139873665
1-fluoro-6-[4-(2-methoxyethyl)cyclohexyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139874301
2,6-difluoro-4-[2-[1-fluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139871120
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139874807
6-(4-ethylcyclohexyl)-1-fluoro-2-propylnaphthalene
CID 139864046
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874600
2-ethyl-6-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139861214
1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871006
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene
CID 139873201
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
CID 139870936

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene (CID 139874229) is 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene is COCC1CCC(c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene?
The InChIKey is BZJAWDMMHVBTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O/c1-30-16-18-3-6-19(7-4-18)21-11-12-23-22(15-21)10-9-20(26(23)29)8-2-17-5-13-24(27)25(28)14-17/h5,9-15,18-19H,2-4,6-8,16H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene?
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene has a molecular weight of 412.50 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[4-(methoxymethyl)cyclohexyl]naphthalene is sourced from PubChem (CID 139874229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).