1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol

C27H45F2NO — CID 143037098

IUPAC1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol
SMILESCCCN(CC(C)CC)CC(c1ccc(C)c(CC(C)(F)F)c1)C1(O)CCCCCC1
InChIInChI=1S/C27H45F2NO/c1-6-16-30(19-21(3)7-2)20-25(27(31)14-10-8-9-11-15-27)23-13-12-22(4)24(17-23)18-26(5,28)29/h12-13,17,21,25,31H,6-11,14-16,18-20H2,1-5H3
InChIKeyRTSWVRKCJAUUTG-UHFFFAOYSA-N
MW437.66 g/mol
LogP7.12
Rot. Bonds11

About 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol

1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol (PubChem CID 143037098) has the molecular formula C27H45F2NO and a molecular weight of 437.66 g/mol. Its IUPAC name is 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol
PubChem CID143037098
Molecular FormulaC27H45F2NO
Molecular Weight437.66 g/mol
Exact Mass437.35
IUPAC Name1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol
SMILESCCCN(CC(C)CC)CC(c1ccc(C)c(CC(C)(F)F)c1)C1(O)CCCCCC1
InChIInChI=1S/C27H45F2NO/c1-6-16-30(19-21(3)7-2)20-25(27(31)14-10-8-9-11-15-27)23-13-12-22(4)24(17-23)18-26(5,28)29/h12-13,17,21,25,31H,6-11,14-16,18-20H2,1-5H3
InChIKeyRTSWVRKCJAUUTG-UHFFFAOYSA-N
XLogP7.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.66
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol?
The IUPAC name of 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol (CID 143037098) is 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol?
The canonical SMILES for 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol is CCCN(CC(C)CC)CC(c1ccc(C)c(CC(C)(F)F)c1)C1(O)CCCCCC1.
What is the InChIKey of 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol?
The InChIKey is RTSWVRKCJAUUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F2NO/c1-6-16-30(19-21(3)7-2)20-25(27(31)14-10-8-9-11-15-27)23-13-12-22(4)24(17-23)18-26(5,28)29/h12-13,17,21,25,31H,6-11,14-16,18-20H2,1-5H3.
What are the key properties of 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol?
1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol has a molecular weight of 437.66 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2-difluoropropyl)-4-methylphenyl]-2-[2-methylbutyl(propyl)amino]ethyl]cycloheptan-1-ol is sourced from PubChem (CID 143037098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).