N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine

C12H14BrF3N2 — CID 107426040

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine
SMILESCC1(Nc2ccc(C(F)(F)F)cc2Br)CCNC1
InChIInChI=1S/C12H14BrF3N2/c1-11(4-5-17-7-11)18-10-3-2-8(6-9(10)13)12(14,15)16/h2-3,6,17-18H,4-5,7H2,1H3
InChIKeyYEHYFQVVNVFNFI-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.63
Rot. Bonds2

About N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine

N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine (PubChem CID 107426040) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine
PubChem CID107426040
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine
SMILESCC1(Nc2ccc(C(F)(F)F)cc2Br)CCNC1
InChIInChI=1S/C12H14BrF3N2/c1-11(4-5-17-7-11)18-10-3-2-8(6-9(10)13)12(14,15)16/h2-3,6,17-18H,4-5,7H2,1H3
InChIKeyYEHYFQVVNVFNFI-UHFFFAOYSA-N
XLogP3.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine (CID 107426040) is N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine is CC1(Nc2ccc(C(F)(F)F)cc2Br)CCNC1.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine?
The InChIKey is YEHYFQVVNVFNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c1-11(4-5-17-7-11)18-10-3-2-8(6-9(10)13)12(14,15)16/h2-3,6,17-18H,4-5,7H2,1H3.
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine?
N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine has a molecular weight of 323.16 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 107426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).