2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide

C14H16F3N3O2 — CID 139071679

IUPAC2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide
SMILESCC(=O)N1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O2/c1-10(21)19-7-2-3-8-20(19)13(22)18-12-6-4-5-11(9-12)14(15,16)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,22)
InChIKeyBSMTYMMUISSZED-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.10
Rot. Bonds1

About 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide

2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide (PubChem CID 139071679) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide
PubChem CID139071679
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide
SMILESCC(=O)N1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O2/c1-10(21)19-7-2-3-8-20(19)13(22)18-12-6-4-5-11(9-12)14(15,16)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,22)
InChIKeyBSMTYMMUISSZED-UHFFFAOYSA-N
XLogP3.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
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4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
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1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
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4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
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CID 3784054

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide?
The IUPAC name of 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide (CID 139071679) is 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide is CC(=O)N1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide?
The InChIKey is BSMTYMMUISSZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-10(21)19-7-2-3-8-20(19)13(22)18-12-6-4-5-11(9-12)14(15,16)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,22).
What are the key properties of 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide?
2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide has a molecular weight of 315.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[3-(trifluoromethyl)phenyl]diazinane-1-carboxamide is sourced from PubChem (CID 139071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).