1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene

C22H25F5O — CID 141001920

IUPAC1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
SMILESCCCCCC1CCCCC1(OC(F)(F)F)c1c(F)cc2ccccc2c1F
InChIInChI=1S/C22H25F5O/c1-2-3-4-10-16-11-7-8-13-21(16,28-22(25,26)27)19-18(23)14-15-9-5-6-12-17(15)20(19)24/h5-6,9,12,14,16H,2-4,7-8,10-11,13H2,1H3
InChIKeyNKTBOCUSLWZILG-UHFFFAOYSA-N
MW400.43 g/mol
LogP7.62
Rot. Bonds6

About 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene

1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene (PubChem CID 141001920) has the molecular formula C22H25F5O and a molecular weight of 400.43 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
PubChem CID141001920
Molecular FormulaC22H25F5O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
SMILESCCCCCC1CCCCC1(OC(F)(F)F)c1c(F)cc2ccccc2c1F
InChIInChI=1S/C22H25F5O/c1-2-3-4-10-16-11-7-8-13-21(16,28-22(25,26)27)19-18(23)14-15-9-5-6-12-17(15)20(19)24/h5-6,9,12,14,16H,2-4,7-8,10-11,13H2,1H3
InChIKeyNKTBOCUSLWZILG-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-[2-propyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001896
1-fluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001907
1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene
CID 139711135
2-[2-[1-(2-propylcyclohexyl)ethyl]-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001890
1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
CID 139711141
1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
CID 139711170
1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
CID 139711119
4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]
CID 58995735
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol
CID 67178990

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene?
The IUPAC name of 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene (CID 141001920) is 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene.
What is the SMILES notation for 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene?
The canonical SMILES for 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene is CCCCCC1CCCCC1(OC(F)(F)F)c1c(F)cc2ccccc2c1F.
What is the InChIKey of 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene?
The InChIKey is NKTBOCUSLWZILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5O/c1-2-3-4-10-16-11-7-8-13-21(16,28-22(25,26)27)19-18(23)14-15-9-5-6-12-17(15)20(19)24/h5-6,9,12,14,16H,2-4,7-8,10-11,13H2,1H3.
What are the key properties of 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene?
1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene has a molecular weight of 400.43 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene is sourced from PubChem (CID 141001920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).