3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine

C17H26ClFN2 — CID 145020202

IUPAC3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine
SMILESC=C(Cl)/C=C\C=C(/F)C1CCN(CC2CCCCC2)C1N
InChIInChI=1S/C17H26ClFN2/c1-13(18)6-5-9-16(19)15-10-11-21(17(15)20)12-14-7-3-2-4-8-14/h5-6,9,14-15,17H,1-4,7-8,10-12,20H2/b6-5-,16-9-
InChIKeyIPOYOWCWAGBGSY-JMWGHLCNSA-N
MW312.86 g/mol
LogP4.34
Rot. Bonds5

About 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine (PubChem CID 145020202) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine
PubChem CID145020202
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine
SMILESC=C(Cl)/C=C\C=C(/F)C1CCN(CC2CCCCC2)C1N
InChIInChI=1S/C17H26ClFN2/c1-13(18)6-5-9-16(19)15-10-11-21(17(15)20)12-14-7-3-2-4-8-14/h5-6,9,14-15,17H,1-4,7-8,10-12,20H2/b6-5-,16-9-
InChIKeyIPOYOWCWAGBGSY-JMWGHLCNSA-N
XLogP4.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexylmethyl)-3-methylpiperidin-2-amine
CID 163167256
1-(cyclohexylmethyl)-6-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydropyrrolo[2,3-b]quinolin-9-ium-4-amine
CID 162812272
1-[1-(cyclobutylmethyl)azepan-2-yl]propan-2-ol
CID 114338898
[(1E)-3-chlorobuta-1,3-dienyl]cyclohexane
CID 11263757
3-(piperidin-1-ylmethyl)cyclohexan-1-amine
CID 63044906
2-(chloromethyl)-1-(cyclopentylmethyl)piperidine
CID 63386513
1-(cyclohexylmethyl)-8-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydropyrrolo[2,3-b]quinolin-4-amine
CID 163157603
1-[1-(cyclohexylmethyl)piperidin-2-yl]ethanone
CID 63844288
1-[1-(cyclobutylmethyl)piperidin-2-yl]propan-2-ol
CID 114338188
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)cyclohexan-1-amine
CID 63044908
1-[(3-methylcyclohexyl)methyl]piperidin-2-amine
CID 163170987
1-(cyclohexylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786041

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine?
The IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine (CID 145020202) is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine.
What is the SMILES notation for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine?
The canonical SMILES for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine is C=C(Cl)/C=C\C=C(/F)C1CCN(CC2CCCCC2)C1N.
What is the InChIKey of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine?
The InChIKey is IPOYOWCWAGBGSY-JMWGHLCNSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-13(18)6-5-9-16(19)15-10-11-21(17(15)20)12-14-7-3-2-4-8-14/h5-6,9,14-15,17H,1-4,7-8,10-12,20H2/b6-5-,16-9-.
What are the key properties of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine?
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine has a molecular weight of 312.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclohexylmethyl)pyrrolidin-2-amine is sourced from PubChem (CID 145020202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).