N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide

C16H14F4N2O — CID 174010715

IUPACN-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide
SMILESO=CNCC1=C(F)/C=C\CCC(c2ccc(C(F)(F)F)nc2)=C1
InChIInChI=1S/C16H14F4N2O/c17-14-4-2-1-3-11(7-13(14)8-21-10-23)12-5-6-15(22-9-12)16(18,19)20/h2,4-7,9-10H,1,3,8H2,(H,21,23)/b4-2-,11-7?,14-13?
InChIKeyZJGHLUIQNDDYFM-KYTWMIPTSA-N
MW326.29 g/mol
LogP3.80
Rot. Bonds4

About N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide

N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide (PubChem CID 174010715) has the molecular formula C16H14F4N2O and a molecular weight of 326.29 g/mol. Its IUPAC name is N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide
PubChem CID174010715
Molecular FormulaC16H14F4N2O
Molecular Weight326.29 g/mol
Exact Mass326.10
IUPAC NameN-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide
SMILESO=CNCC1=C(F)/C=C\CCC(c2ccc(C(F)(F)F)nc2)=C1
InChIInChI=1S/C16H14F4N2O/c17-14-4-2-1-3-11(7-13(14)8-21-10-23)12-5-6-15(22-9-12)16(18,19)20/h2,4-7,9-10H,1,3,8H2,(H,21,23)/b4-2-,11-7?,14-13?
InChIKeyZJGHLUIQNDDYFM-KYTWMIPTSA-N
XLogP3.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.80
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-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide?
The IUPAC name of N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide (CID 174010715) is N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide.
What is the SMILES notation for N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide?
The canonical SMILES for N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide is O=CNCC1=C(F)/C=C\CCC(c2ccc(C(F)(F)F)nc2)=C1.
What is the InChIKey of N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide?
The InChIKey is ZJGHLUIQNDDYFM-KYTWMIPTSA-N. The full InChI is InChI=1S/C16H14F4N2O/c17-14-4-2-1-3-11(7-13(14)8-21-10-23)12-5-6-15(22-9-12)16(18,19)20/h2,4-7,9-10H,1,3,8H2,(H,21,23)/b4-2-,11-7?,14-13?.
What are the key properties of N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide?
N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide has a molecular weight of 326.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3Z)-2-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]cycloocta-1,3,7-trien-1-yl]methyl]formamide is sourced from PubChem (CID 174010715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).