1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine

C16H23BrF2N2O2 — CID 120781565

IUPAC1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine
SMILESCOc1cc(CN2CCC(N)C(C)(C)C2)cc(Br)c1OC(F)F
InChIInChI=1S/C16H23BrF2N2O2/c1-16(2)9-21(5-4-13(16)20)8-10-6-11(17)14(23-15(18)19)12(7-10)22-3/h6-7,13,15H,4-5,8-9,20H2,1-3H3
InChIKeyANNZPEOBVWVYNN-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.62
Rot. Bonds5

About 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine

1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine (PubChem CID 120781565) has the molecular formula C16H23BrF2N2O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine
PubChem CID120781565
Molecular FormulaC16H23BrF2N2O2
Molecular Weight393.27 g/mol
Exact Mass392.09
IUPAC Name1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine
SMILESCOc1cc(CN2CCC(N)C(C)(C)C2)cc(Br)c1OC(F)F
InChIInChI=1S/C16H23BrF2N2O2/c1-16(2)9-21(5-4-13(16)20)8-10-6-11(17)14(23-15(18)19)12(7-10)22-3/h6-7,13,15H,4-5,8-9,20H2,1-3H3
InChIKeyANNZPEOBVWVYNN-UHFFFAOYSA-N
XLogP3.62
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781571
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
CID 97347438
1-[[4-(difluoromethoxy)phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774453
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781390
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol
CID 120781423
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120781422
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781623
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
CID 120775872
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 78895498

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine (CID 120781565) is 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine is COc1cc(CN2CCC(N)C(C)(C)C2)cc(Br)c1OC(F)F.
What is the InChIKey of 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine?
The InChIKey is ANNZPEOBVWVYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF2N2O2/c1-16(2)9-21(5-4-13(16)20)8-10-6-11(17)14(23-15(18)19)12(7-10)22-3/h6-7,13,15H,4-5,8-9,20H2,1-3H3.
What are the key properties of 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine?
1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine has a molecular weight of 393.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120781565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).