3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine

C19H30FN3O — CID 67342921

IUPAC3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine
SMILESCOC1CCC(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C19H30FN3O/c1-13-11-17(20)19(21)18(12-13)22-14-7-9-23(10-8-14)15-3-5-16(24-2)6-4-15/h11-12,14-16,22H,3-10,21H2,1-2H3
InChIKeyLKRSTVPWHOGAKK-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.55
Rot. Bonds4

About 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine

3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine (PubChem CID 67342921) has the molecular formula C19H30FN3O and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine
PubChem CID67342921
Molecular FormulaC19H30FN3O
Molecular Weight335.47 g/mol
Exact Mass335.24
IUPAC Name3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine
SMILESCOC1CCC(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C19H30FN3O/c1-13-11-17(20)19(21)18(12-13)22-14-7-9-23(10-8-14)15-3-5-16(24-2)6-4-15/h11-12,14-16,22H,3-10,21H2,1-2H3
InChIKeyLKRSTVPWHOGAKK-UHFFFAOYSA-N
XLogP3.55
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.55
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 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine (CID 67342921) is 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine is COC1CCC(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1.
What is the InChIKey of 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
The InChIKey is LKRSTVPWHOGAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O/c1-13-11-17(20)19(21)18(12-13)22-14-7-9-23(10-8-14)15-3-5-16(24-2)6-4-15/h11-12,14-16,22H,3-10,21H2,1-2H3.
What are the key properties of 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine has a molecular weight of 335.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-[1-(4-methoxycyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 67342921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).