N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C21H19BrF3N — CID 67188581

IUPACN-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C21H19BrF3N/c1-2-26(13-15-7-10-17(11-8-15)21(23,24)25)14-16-9-12-20(22)19-6-4-3-5-18(16)19/h3-12H,2,13-14H2,1H3
InChIKeyRXIISZATZCKQQM-UHFFFAOYSA-N
MW422.29 g/mol
LogP6.64
Rot. Bonds5

About N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 67188581) has the molecular formula C21H19BrF3N and a molecular weight of 422.29 g/mol. Its IUPAC name is N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID67188581
Molecular FormulaC21H19BrF3N
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC NameN-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C21H19BrF3N/c1-2-26(13-15-7-10-17(11-8-15)21(23,24)25)14-16-9-12-20(22)19-6-4-3-5-18(16)19/h3-12H,2,13-14H2,1H3
InChIKeyRXIISZATZCKQQM-UHFFFAOYSA-N
XLogP6.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 67188581) is N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)c2ccccc12.
What is the InChIKey of N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is RXIISZATZCKQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N/c1-2-26(13-15-7-10-17(11-8-15)21(23,24)25)14-16-9-12-20(22)19-6-4-3-5-18(16)19/h3-12H,2,13-14H2,1H3.
What are the key properties of N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 422.29 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 67188581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).