N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine

C18H31F2NO — CID 123472113

IUPACN-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine
SMILESCCCCCCC(CCC)NCC1C(F)=CC(OC)=CC1F
InChIInChI=1S/C18H31F2NO/c1-4-6-7-8-10-14(9-5-2)21-13-16-17(19)11-15(22-3)12-18(16)20/h11-12,14,16-17,21H,4-10,13H2,1-3H3
InChIKeyFHSWTNSSHSIYLS-UHFFFAOYSA-N
MW315.45 g/mol
LogP5.07
Rot. Bonds11

About N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine

N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine (PubChem CID 123472113) has the molecular formula C18H31F2NO and a molecular weight of 315.45 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine
PubChem CID123472113
Molecular FormulaC18H31F2NO
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC NameN-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine
SMILESCCCCCCC(CCC)NCC1C(F)=CC(OC)=CC1F
InChIInChI=1S/C18H31F2NO/c1-4-6-7-8-10-14(9-5-2)21-13-16-17(19)11-15(22-3)12-18(16)20/h11-12,14,16-17,21H,4-10,13H2,1-3H3
InChIKeyFHSWTNSSHSIYLS-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane
CID 145054416
3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen
CID 156749583
N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
CID 169112958
3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine
CID 156749584
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
CID 118245174
2-methoxy-6-methyl-N,4-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
CID 135219146
N-[(4E,6E)-5,6-dimethoxy-3-methylocta-4,6-dienyl]cyclohexanamine
CID 144333689
3-(3,4-difluoro-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;ethane
CID 144378261
carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium
CID 167514389

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine?
The IUPAC name of N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine (CID 123472113) is N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine.
What is the SMILES notation for N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine?
The canonical SMILES for N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine is CCCCCCC(CCC)NCC1C(F)=CC(OC)=CC1F.
What is the InChIKey of N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine?
The InChIKey is FHSWTNSSHSIYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2NO/c1-4-6-7-8-10-14(9-5-2)21-13-16-17(19)11-15(22-3)12-18(16)20/h11-12,14,16-17,21H,4-10,13H2,1-3H3.
What are the key properties of N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine?
N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine has a molecular weight of 315.45 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine is sourced from PubChem (CID 123472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).