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

C15H20BrF3N2 — CID 66474652

IUPACN-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1cc(CNCC2CCN(CC(F)(F)F)C2)ccc1Br
InChIInChI=1S/C15H20BrF3N2/c1-11-6-12(2-3-14(11)16)7-20-8-13-4-5-21(9-13)10-15(17,18)19/h2-3,6,13,20H,4-5,7-10H2,1H3
InChIKeyBHUUUAIEZWPPPD-UHFFFAOYSA-N
MW365.24 g/mol
LogP3.73
Rot. Bonds5

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

N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 66474652) has the molecular formula C15H20BrF3N2 and a molecular weight of 365.24 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID66474652
Molecular FormulaC15H20BrF3N2
Molecular Weight365.24 g/mol
Exact Mass364.08
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1cc(CNCC2CCN(CC(F)(F)F)C2)ccc1Br
InChIInChI=1S/C15H20BrF3N2/c1-11-6-12(2-3-14(11)16)7-20-8-13-4-5-21(9-13)10-15(17,18)19/h2-3,6,13,20H,4-5,7-10H2,1H3
InChIKeyBHUUUAIEZWPPPD-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
N-[(6-methoxynaphthalen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126992
N-[(4,5-dibromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 62083795
N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60855303
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126987
N-[(4-butoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126965
N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856141
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
N-[(4-bromo-3-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 66472811
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 78895498
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856314

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 66474652) is N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cc1cc(CNCC2CCN(CC(F)(F)F)C2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is BHUUUAIEZWPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2/c1-11-6-12(2-3-14(11)16)7-20-8-13-4-5-21(9-13)10-15(17,18)19/h2-3,6,13,20H,4-5,7-10H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 365.24 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 66474652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).