4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol

C27H29F2NO — CID 59599335

IUPAC4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol
SMILESCC(C)Cc1ccc2c(c1)C(NCC(O)CCc1cc(F)cc(F)c1)c1ccccc1-2
InChIInChI=1S/C27H29F2NO/c1-17(2)11-18-8-10-24-23-5-3-4-6-25(23)27(26(24)14-18)30-16-22(31)9-7-19-12-20(28)15-21(29)13-19/h3-6,8,10,12-15,17,22,27,30-31H,7,9,11,16H2,1-2H3
InChIKeyLHIIXOMBHYVABI-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.82
Rot. Bonds8

About 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol

4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol (PubChem CID 59599335) has the molecular formula C27H29F2NO and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol
PubChem CID59599335
Molecular FormulaC27H29F2NO
Molecular Weight421.53 g/mol
Exact Mass421.22
IUPAC Name4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol
SMILESCC(C)Cc1ccc2c(c1)C(NCC(O)CCc1cc(F)cc(F)c1)c1ccccc1-2
InChIInChI=1S/C27H29F2NO/c1-17(2)11-18-8-10-24-23-5-3-4-6-25(23)27(26(24)14-18)30-16-22(31)9-7-19-12-20(28)15-21(29)13-19/h3-6,8,10,12-15,17,22,27,30-31H,7,9,11,16H2,1-2H3
InChIKeyLHIIXOMBHYVABI-UHFFFAOYSA-N
XLogP5.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol (CID 59599335) is 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol is CC(C)Cc1ccc2c(c1)C(NCC(O)CCc1cc(F)cc(F)c1)c1ccccc1-2.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol?
The InChIKey is LHIIXOMBHYVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO/c1-17(2)11-18-8-10-24-23-5-3-4-6-25(23)27(26(24)14-18)30-16-22(31)9-7-19-12-20(28)15-21(29)13-19/h3-6,8,10,12-15,17,22,27,30-31H,7,9,11,16H2,1-2H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol?
4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol has a molecular weight of 421.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-9H-fluoren-9-yl]amino]butan-2-ol is sourced from PubChem (CID 59599335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).