N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide

C14H16FNO — CID 159179991

IUPACN-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16FNO/c1-9(2)13(8-15)16-14(17)12-7-6-10-4-3-5-11(10)12/h3-7,9,13H,8H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyKMTNFCDLURTNHP-CYBMUJFWSA-N
MW233.29 g/mol
LogP2.46
Rot. Bonds4

About N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide

N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 159179991) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide
PubChem CID159179991
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16FNO/c1-9(2)13(8-15)16-14(17)12-7-6-10-4-3-5-11(10)12/h3-7,9,13H,8H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyKMTNFCDLURTNHP-CYBMUJFWSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide (CID 159179991) is N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide is CC(C)[C@@H](CF)NC(=O)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is KMTNFCDLURTNHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16FNO/c1-9(2)13(8-15)16-14(17)12-7-6-10-4-3-5-11(10)12/h3-7,9,13H,8H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 233.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159179991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).