[3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate

C20H25FN2O2 — CID 160977500

IUPAC[3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate
SMILESCC(C)(C)C(CC(OC(N)=O)c1ccc(F)cc1)c1cccc(N)c1
InChIInChI=1S/C20H25FN2O2/c1-20(2,3)17(14-5-4-6-16(22)11-14)12-18(25-19(23)24)13-7-9-15(21)10-8-13/h4-11,17-18H,12,22H2,1-3H3,(H2,23,24)
InChIKeySZBJMSYEXROPRK-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.76
Rot. Bonds5

About [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate

[3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate (PubChem CID 160977500) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate.

Molecular Properties

Compound Name[3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate
PubChem CID160977500
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate
SMILESCC(C)(C)C(CC(OC(N)=O)c1ccc(F)cc1)c1cccc(N)c1
InChIInChI=1S/C20H25FN2O2/c1-20(2,3)17(14-5-4-6-16(22)11-14)12-18(25-19(23)24)13-7-9-15(21)10-8-13/h4-11,17-18H,12,22H2,1-3H3,(H2,23,24)
InChIKeySZBJMSYEXROPRK-UHFFFAOYSA-N
XLogP4.76
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate?
The IUPAC name of [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate (CID 160977500) is [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate.
What is the SMILES notation for [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate?
The canonical SMILES for [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate is CC(C)(C)C(CC(OC(N)=O)c1ccc(F)cc1)c1cccc(N)c1.
What is the InChIKey of [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate?
The InChIKey is SZBJMSYEXROPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-20(2,3)17(14-5-4-6-16(22)11-14)12-18(25-19(23)24)13-7-9-15(21)10-8-13/h4-11,17-18H,12,22H2,1-3H3,(H2,23,24).
What are the key properties of [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate?
[3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate has a molecular weight of 344.43 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminophenyl)-1-(4-fluorophenyl)-4,4-dimethylpentyl] carbamate is sourced from PubChem (CID 160977500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).