N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline

C15H20BrF3N2 — CID 82745677

IUPACN-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NC2(CN)CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C15H20BrF3N2/c1-10-4-5-12(16)13(7-10)21-14(9-20)6-2-3-11(8-14)15(17,18)19/h4-5,7,11,21H,2-3,6,8-9,20H2,1H3
InChIKeyXURZPPCBLLXHFW-UHFFFAOYSA-N
MW365.24 g/mol
LogP4.62
Rot. Bonds3

About N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline

N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline (PubChem CID 82745677) has the molecular formula C15H20BrF3N2 and a molecular weight of 365.24 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline
PubChem CID82745677
Molecular FormulaC15H20BrF3N2
Molecular Weight365.24 g/mol
Exact Mass364.08
IUPAC NameN-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NC2(CN)CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C15H20BrF3N2/c1-10-4-5-12(16)13(7-10)21-14(9-20)6-2-3-11(8-14)15(17,18)19/h4-5,7,11,21H,2-3,6,8-9,20H2,1H3
InChIKeyXURZPPCBLLXHFW-UHFFFAOYSA-N
XLogP4.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline?
The IUPAC name of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline (CID 82745677) is N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline.
What is the SMILES notation for N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline?
The canonical SMILES for N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline is Cc1ccc(Br)c(NC2(CN)CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline?
The InChIKey is XURZPPCBLLXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2/c1-10-4-5-12(16)13(7-10)21-14(9-20)6-2-3-11(8-14)15(17,18)19/h4-5,7,11,21H,2-3,6,8-9,20H2,1H3.
What are the key properties of N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline?
N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline has a molecular weight of 365.24 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-(trifluoromethyl)cyclohexyl]-2-bromo-5-methylaniline is sourced from PubChem (CID 82745677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).