N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine

C14H28FN3 — CID 155072621

IUPACN'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine
SMILESCCC/C(=C\CF)NCCCCN[C@H]1CCNC1
InChIInChI=1S/C14H28FN3/c1-2-5-13(6-8-15)17-9-3-4-10-18-14-7-11-16-12-14/h6,14,16-18H,2-5,7-12H2,1H3/b13-6+/t14-/m0/s1
InChIKeyGOKBCEFQTVVWIM-BLXFFLACSA-N
MW257.40 g/mol
LogP1.96
Rot. Bonds10

About N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine

N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine (PubChem CID 155072621) has the molecular formula C14H28FN3 and a molecular weight of 257.40 g/mol. Its IUPAC name is N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine
PubChem CID155072621
Molecular FormulaC14H28FN3
Molecular Weight257.40 g/mol
Exact Mass257.23
IUPAC NameN'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine
SMILESCCC/C(=C\CF)NCCCCN[C@H]1CCNC1
InChIInChI=1S/C14H28FN3/c1-2-5-13(6-8-15)17-9-3-4-10-18-14-7-11-16-12-14/h6,14,16-18H,2-5,7-12H2,1H3/b13-6+/t14-/m0/s1
InChIKeyGOKBCEFQTVVWIM-BLXFFLACSA-N
XLogP1.96
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hexahydropyrrolopyrrole
CID 66697998
6-[(3-Fluoropyrrolidin-1-yl)methyl]-2-methyl-1,2-dihydropyridine
CID 90305531
N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine
CID 155072623
N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine
CID 155072707
N'-(4-fluorocyclohexa-1,3-dien-1-yl)-N-propylethane-1,2-diamine
CID 164024673
(2S,5R)-N-(2-fluoropropyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine
CID 174021359
(2S,5S)-N-(2-fluoropropyl)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-3-amine
CID 174021369
(2R,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine
CID 174021370
(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine
CID 174021371
(2S,5R)-N-(2-fluoropropyl)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-3-amine
CID 174021373
(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine
CID 174021374
(E)-3-N-(2-fluoroethyl)oct-5-ene-3,5-diamine
CID 174355359

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine?
The IUPAC name of N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine (CID 155072621) is N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine is CCC/C(=C\CF)NCCCCN[C@H]1CCNC1.
What is the InChIKey of N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine?
The InChIKey is GOKBCEFQTVVWIM-BLXFFLACSA-N. The full InChI is InChI=1S/C14H28FN3/c1-2-5-13(6-8-15)17-9-3-4-10-18-14-7-11-16-12-14/h6,14,16-18H,2-5,7-12H2,1H3/b13-6+/t14-/m0/s1.
What are the key properties of N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine?
N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine has a molecular weight of 257.40 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine is sourced from PubChem (CID 155072621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).