N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine

C14H23F2NO — CID 130243061

IUPACN-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine
SMILESCCCCCNCCOC1=CC[C@@H](C)C(F)=C1F
InChIInChI=1S/C14H23F2NO/c1-3-4-5-8-17-9-10-18-12-7-6-11(2)13(15)14(12)16/h7,11,17H,3-6,8-10H2,1-2H3/t11-/m1/s1
InChIKeyNCVZNRLWWZWHMK-LLVKDONJSA-N
MW259.34 g/mol
LogP3.86
Rot. Bonds8

About N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine

N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine (PubChem CID 130243061) has the molecular formula C14H23F2NO and a molecular weight of 259.34 g/mol. Its IUPAC name is N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine
PubChem CID130243061
Molecular FormulaC14H23F2NO
Molecular Weight259.34 g/mol
Exact Mass259.17
IUPAC NameN-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine
SMILESCCCCCNCCOC1=CC[C@@H](C)C(F)=C1F
InChIInChI=1S/C14H23F2NO/c1-3-4-5-8-17-9-10-18-12-7-6-11(2)13(15)14(12)16/h7,11,17H,3-6,8-10H2,1-2H3/t11-/m1/s1
InChIKeyNCVZNRLWWZWHMK-LLVKDONJSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine with MolForge

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Related Compounds

1-[2-(6-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]piperidine
CID 117975502
N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine
CID 130243306
N-ethyl-N-[2-(6-fluorocyclohexa-1,5-dien-1-yl)oxyethyl]-3-methylbutan-1-amine
CID 156370004
N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine
CID 163451118
4-propan-2-yl-5,6,7,8-tetrahydro-2H-pyrano[2,3-c]pyridine
CID 123982386
N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine
CID 166649077
2-ethoxy-N-[2-(4-ethylcyclohexa-1,5-dien-1-yl)oxyethyl]ethanamine
CID 169157361

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine?
The IUPAC name of N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine (CID 130243061) is N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine.
What is the SMILES notation for N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine?
The canonical SMILES for N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine is CCCCCNCCOC1=CC[C@@H](C)C(F)=C1F.
What is the InChIKey of N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine?
The InChIKey is NCVZNRLWWZWHMK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23F2NO/c1-3-4-5-8-17-9-10-18-12-7-6-11(2)13(15)14(12)16/h7,11,17H,3-6,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine?
N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine has a molecular weight of 259.34 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]oxyethyl]pentan-1-amine is sourced from PubChem (CID 130243061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).