(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine

C12H18F2N2 — CID 143649123

IUPAC(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine
SMILESC=CCN/C(C)=C(F)/C=C(/F)C(N)=C(C)C
InChIInChI=1S/C12H18F2N2/c1-5-6-16-9(4)10(13)7-11(14)12(15)8(2)3/h5,7,16H,1,6,15H2,2-4H3/b10-9-,11-7+
InChIKeyINZJQQOBESUQPE-IRLYEXJDSA-N
MW228.29 g/mol
LogP3.07
Rot. Bonds5

About (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine

(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine (PubChem CID 143649123) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine.

Molecular Properties

Compound Name(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine
PubChem CID143649123
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine
SMILESC=CCN/C(C)=C(F)/C=C(/F)C(N)=C(C)C
InChIInChI=1S/C12H18F2N2/c1-5-6-16-9(4)10(13)7-11(14)12(15)8(2)3/h5,7,16H,1,6,15H2,2-4H3/b10-9-,11-7+
InChIKeyINZJQQOBESUQPE-IRLYEXJDSA-N
XLogP3.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
(2Z,4E,6E)-N-ethyl-8,8,8-trifluoro-7-methylocta-2,4,6-trien-4-amine
CID 126548953
6-Methyl-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine
CID 137468450
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143191827
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 143846292
N-ethylethanamine;N-ethyl-5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
CID 144192263
(2E,4Z)-N-(2-fluoroethyl)hepta-2,4,6-trien-3-amine
CID 144877773
(3E)-N-ethyl-5-fluoro-4-methylhexa-1,3,5-trien-3-amine
CID 144983839
(3E)-5,5,5-trifluoro-4-methyl-N-propylpenta-1,3-dien-2-amine
CID 148260658
(Z)-1-N-ethyl-3,3,3-trifluoro-2-N-methyl-2-N-[(2E)-penta-2,4-dien-2-yl]prop-1-ene-1,2-diamine
CID 154953411
(2Z,4Z)-3-fluoro-N-prop-2-enylhexa-2,4-dien-2-amine
CID 156725768
(1E,3E,5E)-1,7-difluoro-N,3,6-trimethylhepta-1,3,5-trien-4-amine
CID 166850149

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine?
The IUPAC name of (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine (CID 143649123) is (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine.
What is the SMILES notation for (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine?
The canonical SMILES for (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine is C=CCN/C(C)=C(F)/C=C(/F)C(N)=C(C)C.
What is the InChIKey of (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine?
The InChIKey is INZJQQOBESUQPE-IRLYEXJDSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-5-6-16-9(4)10(13)7-11(14)12(15)8(2)3/h5,7,16H,1,6,15H2,2-4H3/b10-9-,11-7+.
What are the key properties of (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine?
(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine has a molecular weight of 228.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine is sourced from PubChem (CID 143649123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).