(4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine

C16H28FN — CID 170237796

IUPAC(4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine
SMILESC=C(/C=C(\C)C(CC)CC(N)F)CC1CCCC1
InChIInChI=1S/C16H28FN/c1-4-15(11-16(17)18)13(3)9-12(2)10-14-7-5-6-8-14/h9,14-16H,2,4-8,10-11,18H2,1,3H3/b13-9+
InChIKeyNVMFAHVDNLERAD-UKTHLTGXSA-N
MW253.40 g/mol
LogP4.74
Rot. Bonds7

About (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine

(4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine (PubChem CID 170237796) has the molecular formula C16H28FN and a molecular weight of 253.40 g/mol. Its IUPAC name is (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine
PubChem CID170237796
Molecular FormulaC16H28FN
Molecular Weight253.40 g/mol
Exact Mass253.22
IUPAC Name(4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine
SMILESC=C(/C=C(\C)C(CC)CC(N)F)CC1CCCC1
InChIInChI=1S/C16H28FN/c1-4-15(11-16(17)18)13(3)9-12(2)10-14-7-5-6-8-14/h9,14-16H,2,4-8,10-11,18H2,1,3H3/b13-9+
InChIKeyNVMFAHVDNLERAD-UKTHLTGXSA-N
XLogP4.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine?
The IUPAC name of (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine (CID 170237796) is (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine.
What is the SMILES notation for (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine?
The canonical SMILES for (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine is C=C(/C=C(\C)C(CC)CC(N)F)CC1CCCC1.
What is the InChIKey of (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine?
The InChIKey is NVMFAHVDNLERAD-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H28FN/c1-4-15(11-16(17)18)13(3)9-12(2)10-14-7-5-6-8-14/h9,14-16H,2,4-8,10-11,18H2,1,3H3/b13-9+.
What are the key properties of (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine?
(4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine has a molecular weight of 253.40 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-(cyclopentylmethyl)-3-ethyl-1-fluoro-4-methylhepta-4,6-dien-1-amine is sourced from PubChem (CID 170237796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).