ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid

C16H19F3N2O3 — CID 54327026

IUPACethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid
SMILESCCN(C(=O)O)c1ccccc1C1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-2-21(15(23)24)13-8-4-3-7-12(13)11-6-5-9-20(10-11)14(22)16(17,18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,23,24)
InChIKeySVRCZOMANNFDPV-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.46
Rot. Bonds3

About ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid

ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid (PubChem CID 54327026) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid
PubChem CID54327026
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nameethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid
SMILESCCN(C(=O)O)c1ccccc1C1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-2-21(15(23)24)13-8-4-3-7-12(13)11-6-5-9-20(10-11)14(22)16(17,18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,23,24)
InChIKeySVRCZOMANNFDPV-UHFFFAOYSA-N
XLogP3.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid?
The IUPAC name of ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid (CID 54327026) is ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid.
What is the SMILES notation for ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid?
The canonical SMILES for ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid is CCN(C(=O)O)c1ccccc1C1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid?
The InChIKey is SVRCZOMANNFDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-2-21(15(23)24)13-8-4-3-7-12(13)11-6-5-9-20(10-11)14(22)16(17,18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,23,24).
What are the key properties of ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid?
ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid has a molecular weight of 344.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]phenyl]carbamic acid is sourced from PubChem (CID 54327026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).