N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide

C14H16FNO2 — CID 141293083

IUPACN-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide
SMILESCC(C)(F)C(CO)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16FNO2/c1-14(2,15)12(8-17)16-13(18)11-7-6-9-4-3-5-10(9)11/h3-7,12,17H,8H2,1-2H3,(H,16,18)
InChIKeyMVZAARCAKIVCLO-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.57
Rot. Bonds4

About N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide

N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide (PubChem CID 141293083) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide
PubChem CID141293083
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC NameN-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide
SMILESCC(C)(F)C(CO)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16FNO2/c1-14(2,15)12(8-17)16-13(18)11-7-6-9-4-3-5-10(9)11/h3-7,12,17H,8H2,1-2H3,(H,16,18)
InChIKeyMVZAARCAKIVCLO-UHFFFAOYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292924
N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]pentalene-1-carboxamide
CID 141292991
N-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141293090
N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141293211
N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
CID 159687428
N-[(2R)-4,4,4-trifluoro-1-hydroxybutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
CID 161606722
N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
CID 161606723
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopenta-2,4-diene-1-carboxamide
CID 12165874
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
CID 15184017
N-(3-hydroxybutan-2-yl)-2-prop-2-enylidenehex-3-enamide
CID 123241208
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
CID 141292854
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
CID 141292862

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide?
The IUPAC name of N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide (CID 141293083) is N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide?
The canonical SMILES for N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide is CC(C)(F)C(CO)NC(=O)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide?
The InChIKey is MVZAARCAKIVCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-14(2,15)12(8-17)16-13(18)11-7-6-9-4-3-5-10(9)11/h3-7,12,17H,8H2,1-2H3,(H,16,18).
What are the key properties of N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide?
N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide has a molecular weight of 249.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-1-hydroxy-3-methylbutan-2-yl)pentalene-1-carboxamide is sourced from PubChem (CID 141293083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).