2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine

C20H33F2N3 — CID 164550873

IUPAC2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine
SMILESCNC(C1=CC(C(C)(C)F)N(C)C=C1F)C1=C(NC(C)C)CCCC1
InChIInChI=1S/C20H33F2N3/c1-13(2)24-17-10-8-7-9-14(17)19(23-5)15-11-18(20(3,4)22)25(6)12-16(15)21/h11-13,18-19,23-24H,7-10H2,1-6H3
InChIKeyMFCTTXMKUKTTFR-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.20
Rot. Bonds6

About 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine

2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine (PubChem CID 164550873) has the molecular formula C20H33F2N3 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine.

Molecular Properties

Compound Name2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine
PubChem CID164550873
Molecular FormulaC20H33F2N3
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine
SMILESCNC(C1=CC(C(C)(C)F)N(C)C=C1F)C1=C(NC(C)C)CCCC1
InChIInChI=1S/C20H33F2N3/c1-13(2)24-17-10-8-7-9-14(17)19(23-5)15-11-18(20(3,4)22)25(6)12-16(15)21/h11-13,18-19,23-24H,7-10H2,1-6H3
InChIKeyMFCTTXMKUKTTFR-UHFFFAOYSA-N
XLogP4.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine?
The IUPAC name of 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine (CID 164550873) is 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine.
What is the SMILES notation for 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine?
The canonical SMILES for 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine is CNC(C1=CC(C(C)(C)F)N(C)C=C1F)C1=C(NC(C)C)CCCC1.
What is the InChIKey of 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine?
The InChIKey is MFCTTXMKUKTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F2N3/c1-13(2)24-17-10-8-7-9-14(17)19(23-5)15-11-18(20(3,4)22)25(6)12-16(15)21/h11-13,18-19,23-24H,7-10H2,1-6H3.
What are the key properties of 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine?
2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine has a molecular weight of 353.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(2-fluoropropan-2-yl)-1-methyl-2H-pyridin-4-yl]-(methylamino)methyl]-N-propan-2-ylcyclohexen-1-amine is sourced from PubChem (CID 164550873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).