N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C13H13ClF3N3 — CID 126819952

IUPACN-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCn1c(CNCc2ccc(C(F)(F)F)cc2)cnc1Cl
InChIInChI=1S/C13H13ClF3N3/c1-20-11(8-19-12(20)14)7-18-6-9-2-4-10(5-3-9)13(15,16)17/h2-5,8,18H,6-7H2,1H3
InChIKeyMSLBMZDRCOUWPR-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.38
Rot. Bonds4

About N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 126819952) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID126819952
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC NameN-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCn1c(CNCc2ccc(C(F)(F)F)cc2)cnc1Cl
InChIInChI=1S/C13H13ClF3N3/c1-20-11(8-19-12(20)14)7-18-6-9-2-4-10(5-3-9)13(15,16)17/h2-5,8,18H,6-7H2,1H3
InChIKeyMSLBMZDRCOUWPR-UHFFFAOYSA-N
XLogP3.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 126819952) is N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is Cn1c(CNCc2ccc(C(F)(F)F)cc2)cnc1Cl.
What is the InChIKey of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MSLBMZDRCOUWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-20-11(8-19-12(20)14)7-18-6-9-2-4-10(5-3-9)13(15,16)17/h2-5,8,18H,6-7H2,1H3.
What are the key properties of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 303.72 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 126819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).