(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C16H21FN2O — CID 114459701

IUPAC(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2cc(N)ccc2F)CC1
InChIInChI=1S/C16H21FN2O/c1-16(2,3)11-6-8-19(9-7-11)15(20)13-10-12(18)4-5-14(13)17/h4-6,10H,7-9,18H2,1-3H3
InChIKeyOCJVYDUHRWGZRD-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.23
Rot. Bonds1

About (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114459701) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114459701
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2cc(N)ccc2F)CC1
InChIInChI=1S/C16H21FN2O/c1-16(2,3)11-6-8-19(9-7-11)15(20)13-10-12(18)4-5-14(13)17/h4-6,10H,7-9,18H2,1-3H3
InChIKeyOCJVYDUHRWGZRD-UHFFFAOYSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-fluoro-3-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103296901
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 115776511
(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489307
(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79188191
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460092
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210518
(5-amino-2-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43585610
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020
(3-amino-4-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459659
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036
(5-amino-2-fluorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63157430
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114459701) is (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC(C)(C)C1=CCN(C(=O)c2cc(N)ccc2F)CC1.
What is the InChIKey of (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is OCJVYDUHRWGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16(2,3)11-6-8-19(9-7-11)15(20)13-10-12(18)4-5-14(13)17/h4-6,10H,7-9,18H2,1-3H3.
What are the key properties of (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 276.35 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114459701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).