3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline

C13H13ClF3N3O — CID 24948643

IUPAC3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H13ClF3N3O/c1-2-20(7-9-6-18-8-19-9)10-3-4-12(11(14)5-10)21-13(15,16)17/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyNMOUJFCCZLFUQE-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.99
Rot. Bonds5

About 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline

3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 24948643) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID24948643
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H13ClF3N3O/c1-2-20(7-9-6-18-8-19-9)10-3-4-12(11(14)5-10)21-13(15,16)17/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyNMOUJFCCZLFUQE-UHFFFAOYSA-N
XLogP3.99
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-4-methoxy-N-propan-2-ylaniline
CID 59728062
3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
CID 24947145
(3H-Imidazol-4-ylmethyl)-isopropyl-(4-trifluoromethoxy-phenyl)-amine
CID 24947328
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethoxy)aniline
CID 24947520
3-chloro-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxy-N-propan-2-ylaniline
CID 24947705
3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 24947706
3-(difluoromethoxy)-N-(1H-imidazol-5-ylmethyl)-N-methylaniline
CID 24947895
3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 24948076
4-chloro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
CID 24948077
4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 24948465
3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
CID 59728167
1-(5-chloro-2-methoxyphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 44305830

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline (CID 24948643) is 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline is CCN(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is NMOUJFCCZLFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-2-20(7-9-6-18-8-19-9)10-3-4-12(11(14)5-10)21-13(15,16)17/h3-6,8H,2,7H2,1H3,(H,18,19).
What are the key properties of 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 319.71 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 24948643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).