7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene

C25H31F5O2 — CID 59356976

IUPAC7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene
SMILESCCCCOc1ccc2cc(OCC3CCC(CCC)CC3)c(F)c(F)c2c1C(F)(F)F
InChIInChI=1S/C25H31F5O2/c1-3-5-13-31-19-12-11-18-14-20(23(26)24(27)21(18)22(19)25(28,29)30)32-15-17-9-7-16(6-4-2)8-10-17/h11-12,14,16-17H,3-10,13,15H2,1-2H3
InChIKeyYXWQMQWNZSGYCY-UHFFFAOYSA-N
MW458.51 g/mol
LogP8.30
Rot. Bonds9

About 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene

7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene (PubChem CID 59356976) has the molecular formula C25H31F5O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene
PubChem CID59356976
Molecular FormulaC25H31F5O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Name7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene
SMILESCCCCOc1ccc2cc(OCC3CCC(CCC)CC3)c(F)c(F)c2c1C(F)(F)F
InChIInChI=1S/C25H31F5O2/c1-3-5-13-31-19-12-11-18-14-20(23(26)24(27)21(18)22(19)25(28,29)30)32-15-17-9-7-16(6-4-2)8-10-17/h11-12,14,16-17H,3-10,13,15H2,1-2H3
InChIKeyYXWQMQWNZSGYCY-UHFFFAOYSA-N
XLogP8.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
1,2,8,9-tetrafluoro-3-pentoxy-7-[(4-propylcyclohexyl)methoxy]dibenzofuran
CID 140909283
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2-[(4-butoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967334
2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967561
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
1-(butoxymethyl)-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene
CID 70364300
1-butoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-butoxy-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene;2,3-difluoro-1-methoxy-4-[(4-propylcyclohexyl)methoxy]benzene;2,3-difluoro-1-pentoxy-4-[(4-propylcyclohexyl)methoxy]benzene;2,3-difluoro-1-propoxy-4-[(4-propylcyclohexyl)methoxy]benzene;1-ethoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-ethoxy-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene;1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-pentoxybenzene;1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-propoxybenzene;molecular hydrogen
CID 159620361
5-bromo-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]benzene
CID 134464969
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene?
The IUPAC name of 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene (CID 59356976) is 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene.
What is the SMILES notation for 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene?
The canonical SMILES for 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene is CCCCOc1ccc2cc(OCC3CCC(CCC)CC3)c(F)c(F)c2c1C(F)(F)F.
What is the InChIKey of 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene?
The InChIKey is YXWQMQWNZSGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5O2/c1-3-5-13-31-19-12-11-18-14-20(23(26)24(27)21(18)22(19)25(28,29)30)32-15-17-9-7-16(6-4-2)8-10-17/h11-12,14,16-17H,3-10,13,15H2,1-2H3.
What are the key properties of 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene?
7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene has a molecular weight of 458.51 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]-8-(trifluoromethyl)naphthalene is sourced from PubChem (CID 59356976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).