(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol

C17H31F2NO — CID 174033773

IUPAC(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol
SMILESCCCC1C2C(C(F)C(C)F)[C@H](O)C(C)CC2(C)CN1C
InChIInChI=1S/C17H31F2NO/c1-6-7-12-14-13(15(19)11(3)18)16(21)10(2)8-17(14,4)9-20(12)5/h10-16,21H,6-9H2,1-5H3/t10?,11?,12?,13?,14?,15?,16-,17?/m1/s1
InChIKeyUGSHDVAGSYERGO-XAOWNVMOSA-N
MW303.44 g/mol
LogP3.44
Rot. Bonds4

About (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol

(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol (PubChem CID 174033773) has the molecular formula C17H31F2NO and a molecular weight of 303.44 g/mol. Its IUPAC name is (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol.

Molecular Properties

Compound Name(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol
PubChem CID174033773
Molecular FormulaC17H31F2NO
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol
SMILESCCCC1C2C(C(F)C(C)F)[C@H](O)C(C)CC2(C)CN1C
InChIInChI=1S/C17H31F2NO/c1-6-7-12-14-13(15(19)11(3)18)16(21)10(2)8-17(14,4)9-20(12)5/h10-16,21H,6-9H2,1-5H3/t10?,11?,12?,13?,14?,15?,16-,17?/m1/s1
InChIKeyUGSHDVAGSYERGO-XAOWNVMOSA-N
XLogP3.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol with MolForge

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Launch Full Analysis

Related Compounds

2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
2-Propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol?
The IUPAC name of (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol (CID 174033773) is (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol.
What is the SMILES notation for (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol?
The canonical SMILES for (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol is CCCC1C2C(C(F)C(C)F)[C@H](O)C(C)CC2(C)CN1C.
What is the InChIKey of (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol?
The InChIKey is UGSHDVAGSYERGO-XAOWNVMOSA-N. The full InChI is InChI=1S/C17H31F2NO/c1-6-7-12-14-13(15(19)11(3)18)16(21)10(2)8-17(14,4)9-20(12)5/h10-16,21H,6-9H2,1-5H3/t10?,11?,12?,13?,14?,15?,16-,17?/m1/s1.
What are the key properties of (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol?
(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol has a molecular weight of 303.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol is sourced from PubChem (CID 174033773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).