N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline

C14H16F3N3O — CID 24947328

IUPACN-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-10(2)20(8-11-7-18-9-19-11)12-3-5-13(6-4-12)21-14(15,16)17/h3-7,9-10H,8H2,1-2H3,(H,18,19)
InChIKeyPQFOICKWRBQKRX-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.72
Rot. Bonds5

About N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline

N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline (PubChem CID 24947328) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
PubChem CID24947328
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-10(2)20(8-11-7-18-9-19-11)12-3-5-13(6-4-12)21-14(15,16)17/h3-7,9-10H,8H2,1-2H3,(H,18,19)
InChIKeyPQFOICKWRBQKRX-UHFFFAOYSA-N
XLogP3.72
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.72
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

1-(4-Methoxyphenyl)-1H-imidazole
CID 82328
N-(4-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2969796
1-(3-Imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
CID 2917732
4-(3-Phenoxy-propyl)-1H-imidazole with (0.95M)oxalic acid
CID 10774476
1-(4-Butoxy-phenyl)-1H-imidazole
CID 11321889
3-(1H-imidazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 24761487
4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 44578538
(1H-Imidazol-2-yl)-(4-methoxy-2-methyl-phenyl)-amine
CID 10198135
4-[2-(4-Nitrophenoxy)ethyl]-1H-imidazole
CID 10263383
(4-Trifluoromethoxy-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10568331
4-[3-(4-Fluorophenoxy)propyl]-1H-imidazole
CID 10608940
1-(4-Butoxy-phenyl)-4-methyl-1H-imidazole
CID 11172276

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline (CID 24947328) is N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline is CC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
The InChIKey is PQFOICKWRBQKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-10(2)20(8-11-7-18-9-19-11)12-3-5-13(6-4-12)21-14(15,16)17/h3-7,9-10H,8H2,1-2H3,(H,18,19).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline has a molecular weight of 299.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 24947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).