N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine

C14H18FNO — CID 144664445

IUPACN-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine
SMILESCOC1=C(NC2=CCC(F)C=C2)C=CCC1C
InChIInChI=1S/C14H18FNO/c1-10-4-3-5-13(14(10)17-2)16-12-8-6-11(15)7-9-12/h3,5-6,8-11,16H,4,7H2,1-2H3
InChIKeyKDGDKAQNYSXUSJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.21
Rot. Bonds3

About N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine

N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine (PubChem CID 144664445) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine
PubChem CID144664445
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC NameN-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine
SMILESCOC1=C(NC2=CCC(F)C=C2)C=CCC1C
InChIInChI=1S/C14H18FNO/c1-10-4-3-5-13(14(10)17-2)16-12-8-6-11(15)7-9-12/h3,5-6,8-11,16H,4,7H2,1-2H3
InChIKeyKDGDKAQNYSXUSJ-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine (CID 144664445) is N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine is COC1=C(NC2=CCC(F)C=C2)C=CCC1C.
What is the InChIKey of N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is KDGDKAQNYSXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-10-4-3-5-13(14(10)17-2)16-12-8-6-11(15)7-9-12/h3,5-6,8-11,16H,4,7H2,1-2H3.
What are the key properties of N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine?
N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 235.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methoxy-3-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 144664445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).