4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine

C21H34FN3O — CID 59419766

IUPAC4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine
SMILESCc1cc(NC2CCN(C3CCC(OC(C)C)CC3)CC2)c(N)cc1F
InChIInChI=1S/C21H34FN3O/c1-14(2)26-18-6-4-17(5-7-18)25-10-8-16(9-11-25)24-21-12-15(3)19(22)13-20(21)23/h12-14,16-18,24H,4-11,23H2,1-3H3
InChIKeyCSLBQJYUMVKBGQ-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.33
Rot. Bonds5

About 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine

4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine (PubChem CID 59419766) has the molecular formula C21H34FN3O and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine
PubChem CID59419766
Molecular FormulaC21H34FN3O
Molecular Weight363.52 g/mol
Exact Mass363.27
IUPAC Name4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine
SMILESCc1cc(NC2CCN(C3CCC(OC(C)C)CC3)CC2)c(N)cc1F
InChIInChI=1S/C21H34FN3O/c1-14(2)26-18-6-4-17(5-7-18)25-10-8-16(9-11-25)24-21-12-15(3)19(22)13-20(21)23/h12-14,16-18,24H,4-11,23H2,1-3H3
InChIKeyCSLBQJYUMVKBGQ-UHFFFAOYSA-N
XLogP4.33
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine (CID 59419766) is 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine is Cc1cc(NC2CCN(C3CCC(OC(C)C)CC3)CC2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The InChIKey is CSLBQJYUMVKBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O/c1-14(2)26-18-6-4-17(5-7-18)25-10-8-16(9-11-25)24-21-12-15(3)19(22)13-20(21)23/h12-14,16-18,24H,4-11,23H2,1-3H3.
What are the key properties of 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine has a molecular weight of 363.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1-N-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 59419766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).