1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine

C16H28FN — CID 142810005

IUPAC1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESC/C(F)=C\C=C(/C)CC1(N(C)C)CCC(C)CC1
InChIInChI=1S/C16H28FN/c1-13-8-10-16(11-9-13,18(4)5)12-14(2)6-7-15(3)17/h6-7,13H,8-12H2,1-5H3/b14-6+,15-7+
InChIKeyBITXBHZRIHPARJ-MKFXEVHTSA-N
MW253.40 g/mol
LogP4.71
Rot. Bonds4

About 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine

1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine (PubChem CID 142810005) has the molecular formula C16H28FN and a molecular weight of 253.40 g/mol. Its IUPAC name is 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine
PubChem CID142810005
Molecular FormulaC16H28FN
Molecular Weight253.40 g/mol
Exact Mass253.22
IUPAC Name1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESC/C(F)=C\C=C(/C)CC1(N(C)C)CCC(C)CC1
InChIInChI=1S/C16H28FN/c1-13-8-10-16(11-9-13,18(4)5)12-14(2)6-7-15(3)17/h6-7,13H,8-12H2,1-5H3/b14-6+,15-7+
InChIKeyBITXBHZRIHPARJ-MKFXEVHTSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine (CID 142810005) is 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine is C/C(F)=C\C=C(/C)CC1(N(C)C)CCC(C)CC1.
What is the InChIKey of 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is BITXBHZRIHPARJ-MKFXEVHTSA-N. The full InChI is InChI=1S/C16H28FN/c1-13-8-10-16(11-9-13,18(4)5)12-14(2)6-7-15(3)17/h6-7,13H,8-12H2,1-5H3/b14-6+,15-7+.
What are the key properties of 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine?
1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 253.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]-N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 142810005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).