(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine

C13H23FN2 — CID 142931699

IUPAC(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(=C/CF)NC)NCC(C)CC
InChIInChI=1S/C13H23FN2/c1-5-11(2)10-16-12(3)6-7-13(15-4)8-9-14/h6-8,11,15-16H,3,5,9-10H2,1-2,4H3/b7-6-,13-8+
InChIKeyBHCFZYYPWVVWJP-ONVRAGQBSA-N
MW226.34 g/mol
LogP2.76
Rot. Bonds8

About (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine

(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine (PubChem CID 142931699) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine
PubChem CID142931699
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(=C/CF)NC)NCC(C)CC
InChIInChI=1S/C13H23FN2/c1-5-11(2)10-16-12(3)6-7-13(15-4)8-9-14/h6-8,11,15-16H,3,5,9-10H2,1-2,4H3/b7-6-,13-8+
InChIKeyBHCFZYYPWVVWJP-ONVRAGQBSA-N
XLogP2.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
CID 138645563
(1Z)-1-N-(1-fluoroethyl)-3-N-propylbuta-1,3-diene-1,3-diamine
CID 138664249
(2E,4E)-2-ethenyl-5-fluoro-N-(3-methylpent-1-en-2-yl)hexa-2,4-dien-1-amine
CID 142326450
(2E,4E)-5-fluoro-N-propylhepta-2,4,6-trien-2-amine
CID 143108225
(2Z,4E)-3,5-difluoro-7-methyl-2-N-prop-2-enylocta-2,4,6-triene-2,6-diamine
CID 143649123
(2E,4E)-4-N-ethyl-3-fluoro-4-N-propylhepta-2,4,6-triene-1,4-diamine
CID 144225593
(2Z,4Z)-N-(2-ethylbutyl)-2,3-difluoro-N'-methylhexa-2,4-diene-1,6-diamine
CID 146550410
(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine
CID 171638701
(3S)-N-buta-1,3-dien-2-yl-3-fluoro-2-methylbutan-1-amine
CID 173888635
(2S)-4-methyl-N-[(3Z)-penta-1,3-dien-2-yl]pentan-2-amine
CID 89199351
N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine
CID 89209429
(3E,5Z)-N-(1-cyclopropylethyl)octa-1,3,5,7-tetraen-4-amine
CID 89412153

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine?
The IUPAC name of (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine (CID 142931699) is (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine is C=C(/C=C\C(=C/CF)NC)NCC(C)CC.
What is the InChIKey of (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine?
The InChIKey is BHCFZYYPWVVWJP-ONVRAGQBSA-N. The full InChI is InChI=1S/C13H23FN2/c1-5-11(2)10-16-12(3)6-7-13(15-4)8-9-14/h6-8,11,15-16H,3,5,9-10H2,1-2,4H3/b7-6-,13-8+.
What are the key properties of (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine?
(3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine has a molecular weight of 226.34 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-fluoro-5-N-methyl-2-N-(2-methylbutyl)hepta-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 142931699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).