2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline

C14H17F2N3O — CID 24947516

IUPAC2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
SMILESCOc1c(F)ccc(N(Cc2cnc[nH]2)C(C)C)c1F
InChIInChI=1S/C14H17F2N3O/c1-9(2)19(7-10-6-17-8-18-10)12-5-4-11(15)14(20-3)13(12)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyOHBPLYOOUNPSJY-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.11
Rot. Bonds5

About 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline

2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline (PubChem CID 24947516) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
PubChem CID24947516
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
SMILESCOc1c(F)ccc(N(Cc2cnc[nH]2)C(C)C)c1F
InChIInChI=1S/C14H17F2N3O/c1-9(2)19(7-10-6-17-8-18-10)12-5-4-11(15)14(20-3)13(12)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyOHBPLYOOUNPSJY-UHFFFAOYSA-N
XLogP3.11
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-1H-benzimidazole
CID 78598
N-(3-imidazol-1-ylpropyl)-N'-(3-methoxyphenyl)oxamide
CID 2914863
1-[3-(1H-imidazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 2910461
(4-Trifluoromethoxy-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10568331
4-[3-(4-Fluorophenoxy)propyl]-1H-imidazole
CID 10608940
4-[2-(3-Nitrophenoxy)ethyl]-1H-imidazole
CID 10657265
4-[3-(3-Nitro-phenoxy)-propyl]-1H-imidazole
CID 11402366
N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
CID 24947139
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 25015755
1-(3,4-Dimethoxyphenyl)-3-(3-(5-methyl-1H-imidazol-1-yl)propyl)thiourea
CID 25022550
1-(3,4-Dimethoxyphenyl)-3-(3-(4-methyl-1H-imidazol-1-yl)propyl)thiourea
CID 25062649
N-(1H-imidazol-5-ylmethyl)-4-methoxy-N-propan-2-ylaniline
CID 59728062

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
The IUPAC name of 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline (CID 24947516) is 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline.
What is the SMILES notation for 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
The canonical SMILES for 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline is COc1c(F)ccc(N(Cc2cnc[nH]2)C(C)C)c1F.
What is the InChIKey of 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
The InChIKey is OHBPLYOOUNPSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-9(2)19(7-10-6-17-8-18-10)12-5-4-11(15)14(20-3)13(12)16/h4-6,8-9H,7H2,1-3H3,(H,17,18).
What are the key properties of 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline?
2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline has a molecular weight of 281.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline is sourced from PubChem (CID 24947516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).