(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride

C16H21BrClFN2O — CID 119625303

IUPAC(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(F)ccc1Br)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H20BrFN2O.ClH/c17-15-4-3-12(18)9-14(15)16(21)20-7-5-13(6-8-20)19-10-11-1-2-11;/h3-4,9,11,13,19H,1-2,5-8,10H2;1H
InChIKeyJVYZJTUXSWMDDY-UHFFFAOYSA-N
MW391.71 g/mol
LogP3.61
Rot. Bonds4

About (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride

(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119625303) has the molecular formula C16H21BrClFN2O and a molecular weight of 391.71 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119625303
Molecular FormulaC16H21BrClFN2O
Molecular Weight391.71 g/mol
Exact Mass390.05
IUPAC Name(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(F)ccc1Br)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C16H20BrFN2O.ClH/c17-15-4-3-12(18)9-14(15)16(21)20-7-5-13(6-8-20)19-10-11-1-2-11;/h3-4,9,11,13,19H,1-2,5-8,10H2;1H
InChIKeyJVYZJTUXSWMDDY-UHFFFAOYSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81486307
[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115307142
(2-bromo-5-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248375
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
(5-chloro-2-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624175
N-[1-(2-bromo-5-fluorobenzoyl)piperidin-4-yl]methanesulfonamide
CID 60706031
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 81487303
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride (CID 119625303) is (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride is Cl.O=C(c1cc(F)ccc1Br)N1CCC(NCC2CC2)CC1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is JVYZJTUXSWMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O.ClH/c17-15-4-3-12(18)9-14(15)16(21)20-7-5-13(6-8-20)19-10-11-1-2-11;/h3-4,9,11,13,19H,1-2,5-8,10H2;1H.
What are the key properties of (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 391.71 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119625303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).