N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide

C14H21FN2O — CID 142246679

IUPACN-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide
SMILESC/C(F)=C\C(=C/C=C(\C)NC=O)CN1CCCC1
InChIInChI=1S/C14H21FN2O/c1-12(15)9-14(6-5-13(2)16-11-18)10-17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18)/b12-9+,13-5+,14-6+
InChIKeyQXSGECSHVHNQIK-ULRUBBFJSA-N
MW252.33 g/mol
LogP2.53
Rot. Bonds6

About N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide

N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide (PubChem CID 142246679) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide
PubChem CID142246679
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC NameN-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide
SMILESC/C(F)=C\C(=C/C=C(\C)NC=O)CN1CCCC1
InChIInChI=1S/C14H21FN2O/c1-12(15)9-14(6-5-13(2)16-11-18)10-17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18)/b12-9+,13-5+,14-6+
InChIKeyQXSGECSHVHNQIK-ULRUBBFJSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide with MolForge

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Related Compounds

N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
CID 144684463
N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide
CID 139317795
N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]formamide;2-methylpyrrolidine
CID 145255052
1-[(4Z)-3-methylidene-4-[2-(prop-1-en-2-ylamino)ethylidene]pyrrolidin-1-yl]propan-1-one
CID 165140918
N-[(E)-1-[(3R)-5-ethenyl-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]prop-1-en-2-yl]formamide
CID 174075913
N-[(E)-2-[(E)-2-(methylamino)prop-1-enyl]pent-2-enyl]formamide
CID 175624004
N-[(2E,4Z)-7-[ethyl(methyl)amino]hepta-2,4-dien-3-yl]formamide
CID 143497271
N-[(3Z)-3-methyl-5-pyrrolidin-1-ylhexa-1,3,5-trien-2-yl]formamide
CID 145092961

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide (CID 142246679) is N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide is C/C(F)=C\C(=C/C=C(\C)NC=O)CN1CCCC1.
What is the InChIKey of N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide?
The InChIKey is QXSGECSHVHNQIK-ULRUBBFJSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-12(15)9-14(6-5-13(2)16-11-18)10-17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18)/b12-9+,13-5+,14-6+.
What are the key properties of N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide?
N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide has a molecular weight of 252.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 142246679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).