(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane

C14H26FN — CID 145379015

IUPAC(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane
SMILESC=C(C)/C=C(/F)C(=C)N.CCCCC(C)C
InChIInChI=1S/C7H10FN.C7H16/c1-5(2)4-7(8)6(3)9;1-4-5-6-7(2)3/h4H,1,3,9H2,2H3;7H,4-6H2,1-3H3/b7-4+;
InChIKeyZRQWVQHDBQXQAG-KQGICBIGSA-N
MW227.37 g/mol
LogP4.72
Rot. Bonds5

About (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane

(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane (PubChem CID 145379015) has the molecular formula C14H26FN and a molecular weight of 227.37 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane
PubChem CID145379015
Molecular FormulaC14H26FN
Molecular Weight227.37 g/mol
Exact Mass227.20
IUPAC Name(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane
SMILESC=C(C)/C=C(/F)C(=C)N.CCCCC(C)C
InChIInChI=1S/C7H10FN.C7H16/c1-5(2)4-7(8)6(3)9;1-4-5-6-7(2)3/h4H,1,3,9H2,2H3;7H,4-6H2,1-3H3/b7-4+;
InChIKeyZRQWVQHDBQXQAG-KQGICBIGSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decane;ethene;hexane;2-methylheptane;2-methylprop-1-ene;nonane
CID 172567112
2-methylhexane;dihydrate
CID 155319003
2-methylhexane;propane
CID 143695748
2-methylhexane;hydrochloride
CID 172797630
CID 91544051
CID 91544051
ethane;hexane;2-methylhexane
CID 142051007
ethane;2-methylhexane;propane
CID 144516512
2-methylhexane;1,1,1-trifluoroethane
CID 157031744
hydroxylamine;2-methylnonadecane
CID 87902402
(3E)-2,5-dimethylnona-1,3-diene
CID 14899752
methane;2-methylbutane;2-methylhexane
CID 167665387
ethane;2-methylhexane;3-pyrrolidin-1-ylprop-1-en-2-amine
CID 170569168

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane?
The IUPAC name of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane (CID 145379015) is (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane.
What is the SMILES notation for (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane?
The canonical SMILES for (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane is C=C(C)/C=C(/F)C(=C)N.CCCCC(C)C.
What is the InChIKey of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane?
The InChIKey is ZRQWVQHDBQXQAG-KQGICBIGSA-N. The full InChI is InChI=1S/C7H10FN.C7H16/c1-5(2)4-7(8)6(3)9;1-4-5-6-7(2)3/h4H,1,3,9H2,2H3;7H,4-6H2,1-3H3/b7-4+;.
What are the key properties of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane?
(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane has a molecular weight of 227.37 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;2-methylhexane is sourced from PubChem (CID 145379015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).