1,1,1-trifluoropropan-2-yl azepine-1-carboxylate

C10H10F3NO2 — CID 154457535

IUPAC1,1,1-trifluoropropan-2-yl azepine-1-carboxylate
SMILESCC(OC(=O)N1C=CC=CC=C1)C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-8(10(11,12)13)16-9(15)14-6-4-2-3-5-7-14/h2-8H,1H3
InChIKeyKRDAWJAWWLDNOT-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.97
Rot. Bonds1

About 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate

1,1,1-trifluoropropan-2-yl azepine-1-carboxylate (PubChem CID 154457535) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl azepine-1-carboxylate
PubChem CID154457535
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name1,1,1-trifluoropropan-2-yl azepine-1-carboxylate
SMILESCC(OC(=O)N1C=CC=CC=C1)C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-8(10(11,12)13)16-9(15)14-6-4-2-3-5-7-14/h2-8H,1H3
InChIKeyKRDAWJAWWLDNOT-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1H-azepine-1-carboxylate
CID 564215
2,2,2-Trifluoroethyl azepine-1-carboxylate
CID 87617660
4,4,4-Trifluorobutyl azepine-1-carboxylate
CID 87617953
2,2,2-trifluoroethyl 2H-pyridine-1-carboxylate
CID 150597480
Propan-2-yl azepine-1-carboxylate
CID 69560520
Butan-2-yl azepine-1-carboxylate
CID 151789209
3-Methylbutan-2-yl azepine-1-carboxylate
CID 152119841
Pentan-3-yl azepine-1-carboxylate
CID 152738331
Propan-2-yl azepine-1-carboxylate;hydrochloride
CID 174494897

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate (CID 154457535) is 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate is CC(OC(=O)N1C=CC=CC=C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate?
The InChIKey is KRDAWJAWWLDNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-8(10(11,12)13)16-9(15)14-6-4-2-3-5-7-14/h2-8H,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate?
1,1,1-trifluoropropan-2-yl azepine-1-carboxylate has a molecular weight of 233.19 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl azepine-1-carboxylate is sourced from PubChem (CID 154457535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).