2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane

C17H26F2N2O — CID 158418748

IUPAC2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane
SMILESC.Cc1cc(N)c(OC2CC2)cc1C1CCN(C)CC1(F)F
InChIInChI=1S/C16H22F2N2O.CH4/c1-10-7-14(19)15(21-11-3-4-11)8-12(10)13-5-6-20(2)9-16(13,17)18;/h7-8,11,13H,3-6,9,19H2,1-2H3;1H4
InChIKeyHAFOLPGIWAVCDD-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.81
Rot. Bonds3

About 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane

2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane (PubChem CID 158418748) has the molecular formula C17H26F2N2O and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane.

Molecular Properties

Compound Name2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane
PubChem CID158418748
Molecular FormulaC17H26F2N2O
Molecular Weight312.40 g/mol
Exact Mass312.20
IUPAC Name2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane
SMILESC.Cc1cc(N)c(OC2CC2)cc1C1CCN(C)CC1(F)F
InChIInChI=1S/C16H22F2N2O.CH4/c1-10-7-14(19)15(21-11-3-4-11)8-12(10)13-5-6-20(2)9-16(13,17)18;/h7-8,11,13H,3-6,9,19H2,1-2H3;1H4
InChIKeyHAFOLPGIWAVCDD-UHFFFAOYSA-N
XLogP3.81
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane?
The IUPAC name of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane (CID 158418748) is 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane.
What is the SMILES notation for 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane?
The canonical SMILES for 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane is C.Cc1cc(N)c(OC2CC2)cc1C1CCN(C)CC1(F)F.
What is the InChIKey of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane?
The InChIKey is HAFOLPGIWAVCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O.CH4/c1-10-7-14(19)15(21-11-3-4-11)8-12(10)13-5-6-20(2)9-16(13,17)18;/h7-8,11,13H,3-6,9,19H2,1-2H3;1H4.
What are the key properties of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane?
2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane has a molecular weight of 312.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline;methane is sourced from PubChem (CID 158418748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).