(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane

C13H20FNO — CID 142994201

IUPAC(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane
SMILESCC.CC(=O)[C@H](N)CC1=CC(F)C=CC=C1
InChIInChI=1S/C11H14FNO.C2H6/c1-8(14)11(13)7-9-4-2-3-5-10(12)6-9;1-2/h2-6,10-11H,7,13H2,1H3;1-2H3/t10?,11-;/m1./s1
InChIKeyLUCSZTWOCDWERM-PSDUUTOMSA-N
MW225.31 g/mol
LogP2.71
Rot. Bonds3

About (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane

(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane (PubChem CID 142994201) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane.

Molecular Properties

Compound Name(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane
PubChem CID142994201
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane
SMILESCC.CC(=O)[C@H](N)CC1=CC(F)C=CC=C1
InChIInChI=1S/C11H14FNO.C2H6/c1-8(14)11(13)7-9-4-2-3-5-10(12)6-9;1-2/h2-6,10-11H,7,13H2,1H3;1-2H3/t10?,11-;/m1./s1
InChIKeyLUCSZTWOCDWERM-PSDUUTOMSA-N
XLogP2.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione
CID 176946248
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
CID 177035778
3-amino-4-(4-methylbenzene-5-id-1-yl)butan-2-one;yttrium
CID 59260961
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-amino-4-methylsulfanylbutan-2-one
CID 20644498

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane?
The IUPAC name of (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane (CID 142994201) is (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane.
What is the SMILES notation for (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane?
The canonical SMILES for (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane is CC.CC(=O)[C@H](N)CC1=CC(F)C=CC=C1.
What is the InChIKey of (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane?
The InChIKey is LUCSZTWOCDWERM-PSDUUTOMSA-N. The full InChI is InChI=1S/C11H14FNO.C2H6/c1-8(14)11(13)7-9-4-2-3-5-10(12)6-9;1-2/h2-6,10-11H,7,13H2,1H3;1-2H3/t10?,11-;/m1./s1.
What are the key properties of (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane?
(3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane has a molecular weight of 225.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3-fluorocyclohepta-1,4,6-trien-1-yl)butan-2-one;ethane is sourced from PubChem (CID 142994201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).