N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine

C12H20F2N2 — CID 173219357

IUPACN-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1(F)C=CC(F)=CC1
InChIInChI=1S/C12H20F2N2/c1-3-16(4-2)10-9-15-12(14)7-5-11(13)6-8-12/h5-7,15H,3-4,8-10H2,1-2H3
InChIKeyNOOZTZZCLAAPGP-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.40
Rot. Bonds6

About N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine

N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 173219357) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID173219357
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC NameN-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1(F)C=CC(F)=CC1
InChIInChI=1S/C12H20F2N2/c1-3-16(4-2)10-9-15-12(14)7-5-11(13)6-8-12/h5-7,15H,3-4,8-10H2,1-2H3
InChIKeyNOOZTZZCLAAPGP-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(6-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 67558052
1-[1-Methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 70148604
1-(1-Fluorocyclohexa-2,4-dien-1-yl)piperazine
CID 70542288
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
6-(4-Ethylpiperazin-1-yl)-6-fluorocyclohexa-2,4-dien-1-amine
CID 118296270
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
CID 129289920
1-[(4,4-Difluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 141752811
N-ethyl-2,4-difluorocyclohexa-2,4-dien-1-amine
CID 141791245
N'-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 142349477
1-[(2Z,4E)-7,7,7-trifluorohepta-2,4-dien-4-yl]piperazine
CID 142862529
(2S,5R)-1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-2,5-dimethylpiperazine
CID 142871687
1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
CID 143127924

Frequently Asked Questions

What is the IUPAC name of N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine (CID 173219357) is N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC1(F)C=CC(F)=CC1.
What is the InChIKey of N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is NOOZTZZCLAAPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2/c1-3-16(4-2)10-9-15-12(14)7-5-11(13)6-8-12/h5-7,15H,3-4,8-10H2,1-2H3.
What are the key properties of N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine?
N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 230.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 173219357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).