(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone

C16H22BrFN2O — CID 63241370

IUPAC(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
SMILESCC(C)NCC1CCCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H22BrFN2O/c1-11(2)19-9-12-4-3-7-20(10-12)16(21)14-6-5-13(17)8-15(14)18/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3
InChIKeyFAVPYGKOSJGTKI-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.44
Rot. Bonds4

About (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone

(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone (PubChem CID 63241370) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
PubChem CID63241370
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
SMILESCC(C)NCC1CCCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H22BrFN2O/c1-11(2)19-9-12-4-3-7-20(10-12)16(21)14-6-5-13(17)8-15(14)18/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3
InChIKeyFAVPYGKOSJGTKI-UHFFFAOYSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241236
N-[[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95320812
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
(2-fluoro-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 103804906
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119464932
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 113402341
(5-methyl-1,2-oxazol-4-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241557

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone (CID 63241370) is (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone is CC(C)NCC1CCCN(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is FAVPYGKOSJGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-11(2)19-9-12-4-3-7-20(10-12)16(21)14-6-5-13(17)8-15(14)18/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 357.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 63241370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).