1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine

C28H57F3N4 — CID 145012059

IUPAC1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine
SMILESCC.CC1CCC(C(C)(F)F)CC1.CCCCC(CNC1NCNC(N2CCCC2)C1F)C(C)C
InChIInChI=1S/C17H35FN4.C9H16F2.C2H6/c1-4-5-8-14(13(2)3)11-19-16-15(18)17(21-12-20-16)22-9-6-7-10-22;1-7-3-5-8(6-4-7)9(2,10)11;1-2/h13-17,19-21H,4-12H2,1-3H3;7-8H,3-6H2,1-2H3;1-2H3
InChIKeyJAJPAOCGZCZPOR-UHFFFAOYSA-N
MW506.79 g/mol
LogP6.77
Rot. Bonds9

About 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine

1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine (PubChem CID 145012059) has the molecular formula C28H57F3N4 and a molecular weight of 506.79 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine
PubChem CID145012059
Molecular FormulaC28H57F3N4
Molecular Weight506.79 g/mol
Exact Mass506.45
IUPAC Name1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine
SMILESCC.CC1CCC(C(C)(F)F)CC1.CCCCC(CNC1NCNC(N2CCCC2)C1F)C(C)C
InChIInChI=1S/C17H35FN4.C9H16F2.C2H6/c1-4-5-8-14(13(2)3)11-19-16-15(18)17(21-12-20-16)22-9-6-7-10-22;1-7-3-5-8(6-4-7)9(2,10)11;1-2/h13-17,19-21H,4-12H2,1-3H3;7-8H,3-6H2,1-2H3;1-2H3
InChIKeyJAJPAOCGZCZPOR-UHFFFAOYSA-N
XLogP6.77
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.79
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine (CID 145012059) is 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine is CC.CC1CCC(C(C)(F)F)CC1.CCCCC(CNC1NCNC(N2CCCC2)C1F)C(C)C.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine?
The InChIKey is JAJPAOCGZCZPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35FN4.C9H16F2.C2H6/c1-4-5-8-14(13(2)3)11-19-16-15(18)17(21-12-20-16)22-9-6-7-10-22;1-7-3-5-8(6-4-7)9(2,10)11;1-2/h13-17,19-21H,4-12H2,1-3H3;7-8H,3-6H2,1-2H3;1-2H3.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine?
1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine has a molecular weight of 506.79 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine is sourced from PubChem (CID 145012059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).