1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene

C25H29F3O — CID 58383239

IUPAC1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene
SMILESCCCC1CCC(c2ccc(C3Cc4ccc(C)c(F)c4C(F)(F)O3)cc2)CC1
InChIInChI=1S/C25H29F3O/c1-3-4-17-6-9-18(10-7-17)19-11-13-20(14-12-19)22-15-21-8-5-16(2)24(26)23(21)25(27,28)29-22/h5,8,11-14,17-18,22H,3-4,6-7,9-10,15H2,1-2H3
InChIKeyOAXQYLDCKBBVJH-UHFFFAOYSA-N
MW402.50 g/mol
LogP7.57
Rot. Bonds4

About 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene

1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene (PubChem CID 58383239) has the molecular formula C25H29F3O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene.

Molecular Properties

Compound Name1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene
PubChem CID58383239
Molecular FormulaC25H29F3O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene
SMILESCCCC1CCC(c2ccc(C3Cc4ccc(C)c(F)c4C(F)(F)O3)cc2)CC1
InChIInChI=1S/C25H29F3O/c1-3-4-17-6-9-18(10-7-17)19-11-13-20(14-12-19)22-15-21-8-5-16(2)24(26)23(21)25(27,28)29-22/h5,8,11-14,17-18,22H,3-4,6-7,9-10,15H2,1-2H3
InChIKeyOAXQYLDCKBBVJH-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydrochromene
CID 58383271
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
CID 141494273
6,6-difluoro-5-methyl-2-[4-(4-methylcyclohexyl)phenyl]-2,3-dihydropyran
CID 54300501
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825
1-fluoro-6-[4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848414
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
(4-propylcyclohexyl)benzene
CID 155887669
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523

Frequently Asked Questions

What is the IUPAC name of 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene?
The IUPAC name of 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene (CID 58383239) is 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene.
What is the SMILES notation for 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene?
The canonical SMILES for 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene is CCCC1CCC(c2ccc(C3Cc4ccc(C)c(F)c4C(F)(F)O3)cc2)CC1.
What is the InChIKey of 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene?
The InChIKey is OAXQYLDCKBBVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O/c1-3-4-17-6-9-18(10-7-17)19-11-13-20(14-12-19)22-15-21-8-5-16(2)24(26)23(21)25(27,28)29-22/h5,8,11-14,17-18,22H,3-4,6-7,9-10,15H2,1-2H3.
What are the key properties of 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene?
1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene has a molecular weight of 402.50 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydroisochromene is sourced from PubChem (CID 58383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).