(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

C17H22FNO — CID 171945077

IUPAC(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cc(F)ccc1C(=O)C1CC2CCCC(C1)N2C
InChIInChI=1S/C17H22FNO/c1-11-8-13(18)6-7-16(11)17(20)12-9-14-4-3-5-15(10-12)19(14)2/h6-8,12,14-15H,3-5,9-10H2,1-2H3
InChIKeyLDEJGJLOMRWORJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.58
Rot. Bonds2

About (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171945077) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171945077
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cc(F)ccc1C(=O)C1CC2CCCC(C1)N2C
InChIInChI=1S/C17H22FNO/c1-11-8-13(18)6-7-16(11)17(20)12-9-14-4-3-5-15(10-12)19(14)2/h6-8,12,14-15H,3-5,9-10H2,1-2H3
InChIKeyLDEJGJLOMRWORJ-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
(4-fluoro-2-methoxyphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947337
(6-fluoro-2-methyl-3-pyridinyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943854
(2,3-difluoro-4-methylphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107512751
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
(3-ethylcyclohexyl)-(4-fluoro-2-methylphenyl)methanone
CID 65401304
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
(4-fluoro-2-methylphenyl)-(4-methylcyclohexyl)methanone
CID 62790629
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 171939510
(2-fluoro-3-methylphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171944994
2-(4-fluoro-2-methylphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 114347355
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (CID 171945077) is (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is Cc1cc(F)ccc1C(=O)C1CC2CCCC(C1)N2C.
What is the InChIKey of (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is LDEJGJLOMRWORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-11-8-13(18)6-7-16(11)17(20)12-9-14-4-3-5-15(10-12)19(14)2/h6-8,12,14-15H,3-5,9-10H2,1-2H3.
What are the key properties of (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 275.37 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171945077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).