4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline

C14H15ClF3N3O — CID 164612898

IUPAC4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline
SMILESCn1ccnc1CNc1ccc(Cl)cc1OCCC(F)(F)F
InChIInChI=1S/C14H15ClF3N3O/c1-21-6-5-19-13(21)9-20-11-3-2-10(15)8-12(11)22-7-4-14(16,17)18/h2-3,5-6,8,20H,4,7,9H2,1H3
InChIKeyACWJOIPBDCZNCU-UHFFFAOYSA-N
MW333.74 g/mol
LogP4.02
Rot. Bonds6

About 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline

4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline (PubChem CID 164612898) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline.

Molecular Properties

Compound Name4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline
PubChem CID164612898
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline
SMILESCn1ccnc1CNc1ccc(Cl)cc1OCCC(F)(F)F
InChIInChI=1S/C14H15ClF3N3O/c1-21-6-5-19-13(21)9-20-11-3-2-10(15)8-12(11)22-7-4-14(16,17)18/h2-3,5-6,8,20H,4,7,9H2,1H3
InChIKeyACWJOIPBDCZNCU-UHFFFAOYSA-N
XLogP4.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline?
The IUPAC name of 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline (CID 164612898) is 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline.
What is the SMILES notation for 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline?
The canonical SMILES for 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline is Cn1ccnc1CNc1ccc(Cl)cc1OCCC(F)(F)F.
What is the InChIKey of 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline?
The InChIKey is ACWJOIPBDCZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-21-6-5-19-13(21)9-20-11-3-2-10(15)8-12(11)22-7-4-14(16,17)18/h2-3,5-6,8,20H,4,7,9H2,1H3.
What are the key properties of 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline?
4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline has a molecular weight of 333.74 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline is sourced from PubChem (CID 164612898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).