N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide

C11H14FNO2 — CID 176959325

IUPACN-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide
SMILESCOC1=CC(F)C=CC([C@H](C)NC=O)=C1
InChIInChI=1S/C11H14FNO2/c1-8(13-7-14)9-3-4-10(12)6-11(5-9)15-2/h3-8,10H,1-2H3,(H,13,14)/t8-,10?/m0/s1
InChIKeySJHUWJGFMHZYOK-PEHGTWAWSA-N
MW211.24 g/mol
LogP1.49
Rot. Bonds4

About N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide

N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide (PubChem CID 176959325) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide
PubChem CID176959325
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC NameN-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide
SMILESCOC1=CC(F)C=CC([C@H](C)NC=O)=C1
InChIInChI=1S/C11H14FNO2/c1-8(13-7-14)9-3-4-10(12)6-11(5-9)15-2/h3-8,10H,1-2H3,(H,13,14)/t8-,10?/m0/s1
InChIKeySJHUWJGFMHZYOK-PEHGTWAWSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide?
The IUPAC name of N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide (CID 176959325) is N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide?
The canonical SMILES for N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide is COC1=CC(F)C=CC([C@H](C)NC=O)=C1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide?
The InChIKey is SJHUWJGFMHZYOK-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-8(13-7-14)9-3-4-10(12)6-11(5-9)15-2/h3-8,10H,1-2H3,(H,13,14)/t8-,10?/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide?
N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide has a molecular weight of 211.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]formamide is sourced from PubChem (CID 176959325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).