N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C16H20BrF5N2O2 — CID 78895498

IUPACN-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCOc1cc(CNCC2CCN(CC(F)(F)F)C2)cc(Br)c1OC(F)F
InChIInChI=1S/C16H20BrF5N2O2/c1-25-13-5-11(4-12(17)14(13)26-15(18)19)7-23-6-10-2-3-24(8-10)9-16(20,21)22/h4-5,10,15,23H,2-3,6-9H2,1H3
InChIKeyLAFAGIFXSOSJPM-UHFFFAOYSA-N
MW447.24 g/mol
LogP4.03
Rot. Bonds8

About N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 78895498) has the molecular formula C16H20BrF5N2O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID78895498
Molecular FormulaC16H20BrF5N2O2
Molecular Weight447.24 g/mol
Exact Mass446.06
IUPAC NameN-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCOc1cc(CNCC2CCN(CC(F)(F)F)C2)cc(Br)c1OC(F)F
InChIInChI=1S/C16H20BrF5N2O2/c1-25-13-5-11(4-12(17)14(13)26-15(18)19)7-23-6-10-2-3-24(8-10)9-16(20,21)22/h4-5,10,15,23H,2-3,6-9H2,1H3
InChIKeyLAFAGIFXSOSJPM-UHFFFAOYSA-N
XLogP4.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126987
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 66474652
N-[(2-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856631
N-[(6-methoxynaphthalen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126992
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855920
N-[(4,5-dibromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 62083795
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207553
4-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]-2,6-dimethoxyphenol
CID 60855504
3-[[(3-bromo-4,5-dimethoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270665
(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
CID 97347438

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 78895498) is N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is COc1cc(CNCC2CCN(CC(F)(F)F)C2)cc(Br)c1OC(F)F.
What is the InChIKey of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is LAFAGIFXSOSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF5N2O2/c1-25-13-5-11(4-12(17)14(13)26-15(18)19)7-23-6-10-2-3-24(8-10)9-16(20,21)22/h4-5,10,15,23H,2-3,6-9H2,1H3.
What are the key properties of N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 447.24 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 78895498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).