2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine

C18H21F2N3O — CID 123301646

IUPAC2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine
SMILESCCn1c(C(C)(C)OC2=CCC(F)C=C2F)nc2cc(N)ccc21
InChIInChI=1S/C18H21F2N3O/c1-4-23-15-7-6-12(21)10-14(15)22-17(23)18(2,3)24-16-8-5-11(19)9-13(16)20/h6-11H,4-5,21H2,1-3H3
InChIKeyLGBKEJIXATVIAH-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.37
Rot. Bonds4

About 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine

2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine (PubChem CID 123301646) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine
PubChem CID123301646
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine
SMILESCCn1c(C(C)(C)OC2=CCC(F)C=C2F)nc2cc(N)ccc21
InChIInChI=1S/C18H21F2N3O/c1-4-23-15-7-6-12(21)10-14(15)22-17(23)18(2,3)24-16-8-5-11(19)9-13(16)20/h6-11H,4-5,21H2,1-3H3
InChIKeyLGBKEJIXATVIAH-UHFFFAOYSA-N
XLogP4.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,4-dichlorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-amine
CID 118456125
3-(1-ethyl-5-fluorobenzimidazol-2-yl)-3-methylbutan-1-amine
CID 114285540
2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
1-(cyclopropylmethyl)-2-[2-(2,4-difluorophenoxy)butan-2-yl]benzimidazol-5-amine
CID 144946642
2-(1-ethyl-5-fluorobenzimidazol-2-yl)-2-methylpropan-1-amine
CID 113307952
1-ethyl-2-N-[(4-methoxyphenyl)methyl]benzimidazole-2,5-diamine
CID 73442424
2-cyclopentyl-1-ethylbenzimidazol-5-amine
CID 82391011
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 106329553
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine
CID 62508319
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine?
The IUPAC name of 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine (CID 123301646) is 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine.
What is the SMILES notation for 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine?
The canonical SMILES for 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine is CCn1c(C(C)(C)OC2=CCC(F)C=C2F)nc2cc(N)ccc21.
What is the InChIKey of 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine?
The InChIKey is LGBKEJIXATVIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-4-23-15-7-6-12(21)10-14(15)22-17(23)18(2,3)24-16-8-5-11(19)9-13(16)20/h6-11H,4-5,21H2,1-3H3.
What are the key properties of 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine?
2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine has a molecular weight of 333.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-difluorocyclohexa-1,5-dien-1-yl)oxypropan-2-yl]-1-ethylbenzimidazol-5-amine is sourced from PubChem (CID 123301646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).