3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine

C13H18ClFN2 — CID 123509006

IUPAC3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine
SMILESC=C(Cl)N1C=C(F)C=CC1=C(CC)CCNC
InChIInChI=1S/C13H18ClFN2/c1-4-11(7-8-16-3)13-6-5-12(15)9-17(13)10(2)14/h5-6,9,16H,2,4,7-8H2,1,3H3
InChIKeyMPQLMVABIHCBBR-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.65
Rot. Bonds5

About 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine

3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine (PubChem CID 123509006) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine.

Molecular Properties

Compound Name3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine
PubChem CID123509006
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine
SMILESC=C(Cl)N1C=C(F)C=CC1=C(CC)CCNC
InChIInChI=1S/C13H18ClFN2/c1-4-11(7-8-16-3)13-6-5-12(15)9-17(13)10(2)14/h5-6,9,16H,2,4,7-8H2,1,3H3
InChIKeyMPQLMVABIHCBBR-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine
CID 89270695
(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
(2E)-2-[(Z)-2-chloro-3-fluoropent-2-enylidene]-4-prop-2-enyl-1,3-dihydropyrrole
CID 145640910
(1Z,3E,4Z)-3-(aminomethylidene)-2-[(Z)-but-1-enyl]-4-(2-fluoro-3-methylbut-2-enylidene)-1-N,5-N,5-N-trimethylhexa-1,5-diene-1,5-diamine
CID 146345901
(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
CID 154987711
(Z)-N-ethenyl-1-(6-fluoro-1,2-dihydropyridin-5-yl)pent-1-en-1-amine
CID 155228813
4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
CID 176538907
4-N-(7-chloro-1,8a-dihydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 143680667
(1E)-1-N-methyl-3-N-pentyl-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine
CID 156451657
N,N-dimethyl-2-(6-methylidene-1H-pyridin-3-yl)ethanamine
CID 166842200
(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine
CID 170212251
3-[(E)-3-aminoprop-1-enyl]-N,1-dimethyl-2H-pyridin-4-amine
CID 178139205

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine?
The IUPAC name of 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine (CID 123509006) is 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine.
What is the SMILES notation for 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine?
The canonical SMILES for 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine is C=C(Cl)N1C=C(F)C=CC1=C(CC)CCNC.
What is the InChIKey of 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine?
The InChIKey is MPQLMVABIHCBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-4-11(7-8-16-3)13-6-5-12(15)9-17(13)10(2)14/h5-6,9,16H,2,4,7-8H2,1,3H3.
What are the key properties of 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine?
3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine has a molecular weight of 256.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-chloroethenyl)-5-fluoro-2-pyridinylidene]-N-methylpentan-1-amine is sourced from PubChem (CID 123509006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).