(2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene

C26H29F5O — CID 90327654

IUPAC(2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene
SMILESCC(C)c1cc2c(c(-c3ccccc3)c1OC1C(F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C[C@H](C)C2C
InChIInChI=1S/C26H29F5O/c1-12(2)16-11-17-14(4)13(3)10-18(17)19(15-8-6-5-7-9-15)25(16)32-26-23(30)21(28)20(27)22(29)24(26)31/h5-9,11-14,20-24,26H,10H2,1-4H3/t13-,14?,20?,21-,22+,23?,24+,26?/m0/s1
InChIKeyVUBBWVGUZMRZDZ-KCJNGJFLSA-N
MW452.51 g/mol
LogP7.22
Rot. Bonds4

About (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene

(2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene (PubChem CID 90327654) has the molecular formula C26H29F5O and a molecular weight of 452.51 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene
PubChem CID90327654
Molecular FormulaC26H29F5O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene
SMILESCC(C)c1cc2c(c(-c3ccccc3)c1OC1C(F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C[C@H](C)C2C
InChIInChI=1S/C26H29F5O/c1-12(2)16-11-17-14(4)13(3)10-18(17)19(15-8-6-5-7-9-15)25(16)32-26-23(30)21(28)20(27)22(29)24(26)31/h5-9,11-14,20-24,26H,10H2,1-4H3/t13-,14?,20?,21-,22+,23?,24+,26?/m0/s1
InChIKeyVUBBWVGUZMRZDZ-KCJNGJFLSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene?
The IUPAC name of (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene (CID 90327654) is (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene.
What is the SMILES notation for (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene?
The canonical SMILES for (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene is CC(C)c1cc2c(c(-c3ccccc3)c1OC1C(F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C[C@H](C)C2C.
What is the InChIKey of (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene?
The InChIKey is VUBBWVGUZMRZDZ-KCJNGJFLSA-N. The full InChI is InChI=1S/C26H29F5O/c1-12(2)16-11-17-14(4)13(3)10-18(17)19(15-8-6-5-7-9-15)25(16)32-26-23(30)21(28)20(27)22(29)24(26)31/h5-9,11-14,20-24,26H,10H2,1-4H3/t13-,14?,20?,21-,22+,23?,24+,26?/m0/s1.
What are the key properties of (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene?
(2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene has a molecular weight of 452.51 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dimethyl-5-[(3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl]oxy-4-phenyl-6-propan-2-yl-2,3-dihydro-1H-indene is sourced from PubChem (CID 90327654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).