N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide

C13H12F3NO2 — CID 141292991

IUPACN-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)C1=C2C=CC=C2C=C1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)6-9(7-18)17-12(19)11-5-4-8-2-1-3-10(8)11/h1-5,9,18H,6-7H2,(H,17,19)/t9-/m0/s1
InChIKeyATQRDBFZRPXEJD-VIFPVBQESA-N
MW271.24 g/mol
LogP1.78
Rot. Bonds4

About N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide

N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide (PubChem CID 141292991) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide
PubChem CID141292991
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC NameN-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)C1=C2C=CC=C2C=C1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)6-9(7-18)17-12(19)11-5-4-8-2-1-3-10(8)11/h1-5,9,18H,6-7H2,(H,17,19)/t9-/m0/s1
InChIKeyATQRDBFZRPXEJD-VIFPVBQESA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide (CID 141292991) is N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide is O=C(N[C@H](CO)CC(F)(F)F)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide?
The InChIKey is ATQRDBFZRPXEJD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)6-9(7-18)17-12(19)11-5-4-8-2-1-3-10(8)11/h1-5,9,18H,6-7H2,(H,17,19)/t9-/m0/s1.
What are the key properties of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide has a molecular weight of 271.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141292991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).