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

C15H18FNO — CID 141293074

IUPACN-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@@H](CF)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C15H18FNO/c1-15(2,3)13(9-16)17-14(18)12-8-7-10-5-4-6-11(10)12/h4-8,13H,9H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyLPIMEAULUDMSLB-CYBMUJFWSA-N
MW247.31 g/mol
LogP2.85
Rot. Bonds3

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

N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 141293074) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
PubChem CID141293074
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC NameN-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@@H](CF)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C15H18FNO/c1-15(2,3)13(9-16)17-14(18)12-8-7-10-5-4-6-11(10)12/h4-8,13H,9H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyLPIMEAULUDMSLB-CYBMUJFWSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141347263
(2Z)-2-(1-fluoro-2-methylprop-1-enyl)-N-hexan-2-ylpenta-2,4-dienamide
CID 144683875
(2E)-N-cyclohex-2-en-1-yl-4-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 144683892
4-fluoro-3-methyl-6-methylidene-N-propan-2-ylcyclohepta-1,3-diene-1-carboxamide
CID 147091160
N-[(2S)-1-fluoro-3-methylbutan-2-yl]pentalene-1-carboxamide
CID 159179991
N-(3-fluoro-3-methylcyclobutyl)cyclopentene-1-carboxamide
CID 126793884
4,4-dimethyl-N-propan-2-ylcyclopentene-1-carboxamide
CID 21726909
4-methyl-N-pentylcyclopenta-1,3-diene-1-carboxamide
CID 53750432
N-butyl-4-methylcyclopenta-1,3-diene-1-carboxamide
CID 54072951
N-cyclohexyl-4,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 70944232
N-pentan-2-ylcyclopenta-1,3-diene-1-carboxamide
CID 88990170
N-heptan-4-yl-3,4-dimethylcyclopenta-1,3-diene-1-carboxamide
CID 89467513

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide (CID 141293074) is N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide is CC(C)(C)[C@@H](CF)NC(=O)C1=CC=C2C=CC=C21.
What is the InChIKey of N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is LPIMEAULUDMSLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18FNO/c1-15(2,3)13(9-16)17-14(18)12-8-7-10-5-4-6-11(10)12/h4-8,13H,9H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 247.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-fluoro-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141293074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).